N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide

• ChemBase ID: 492357
• Molecular Formular: C26H31N5O3S
• Molecular Mass: 493.62104
• Monoisotopic Mass: 493.21476088
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCSc1nccn1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N5O3S/c1-30-14-10-28-26(30)35-15-11-27-21-8-12-31(13-9-21)22-5-3-20(4-6-22)25(32)29-17-19-2-7-23-24(16-19)34-18-33-23/h2-7,10,14,16,21,27H,8-9,11-13,15,17-18H2,1H3,(H,29,32)
• InChIKey: YWBXYRAYRRCKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-1-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18244807
• LogD (pH = 7.4): 0.9746245
• Log P: 3.1067793
• Molar Refractivity: 139.3735 cm^3
• Polarizability: 53.12356 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.1
• LOG S: -6.26
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 9