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

• ChemBase ID: 731312
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCCSC
• Canonical SMILES: CSCCNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N3O3S/c1-30-13-10-24-19-8-11-26(12-9-19)20-5-3-18(4-6-20)23(27)25-15-17-2-7-21-22(14-17)29-16-28-21/h2-7,14,19,24H,8-13,15-16H2,1H3,(H,25,27)
• InChIKey: XZRVIPOBXPCCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27981693
• LogD (pH = 7.4): 0.42616326
• Log P: 2.93944
• Molar Refractivity: 122.1235 cm^3
• Polarizability: 46.784824 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -5.13
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7