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

• ChemBase ID: 347162
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33N3O4/c1-34-26-5-3-2-4-22(26)12-15-30-24-13-16-32(17-14-24)25-9-7-23(8-10-25)29(33)31-19-21-6-11-27-28(18-21)36-20-35-27/h2-11,18,24,30H,12-17,19-20H2,1H3,(H,31,33)
• InChIKey: BPTLNFVCQGUULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7827057
• LogD (pH = 7.4): 1.4800167
• Log P: 4.002534
• Molar Refractivity: 140.8284 cm^3
• Polarizability: 53.918186 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.12
• LOG S: -6.07
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 8