N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 327686
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N4O3/c1-19-3-2-4-23(30-19)17-28-22-11-13-31(14-12-22)24-8-6-21(7-9-24)27(32)29-16-20-5-10-25-26(15-20)34-18-33-25/h2-10,15,22,28H,11-14,16-18H2,1H3,(H,29,32)
• InChIKey: MKIUPGSXNQLASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[(6-methyl-2-pyridinyl)methyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.017250916
• LogD (pH = 7.4): 1.6694043
• Log P: 2.8667135
• Molar Refractivity: 131.5226 cm^3
• Polarizability: 50.499054 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -5.82
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7