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

• ChemBase ID: 393896
• Molecular Formular: C29H40N4O3
• Molecular Mass: 492.6529
• Monoisotopic Mass: 492.31004116
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(N(CC(CN2CCCC2)C)C)CC1
• Canonical SMILES: CC(CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)C)CN1CCCC1
• InChI: InChI=1S/C29H40N4O3/c1-22(20-32-13-3-4-14-32)19-31(2)25-11-15-33(16-12-25)26-8-6-24(7-9-26)29(34)30-18-23-5-10-27-28(17-23)36-21-35-27/h5-10,17,22,25H,3-4,11-16,18-21H2,1-2H3,(H,30,34)
• InChIKey: CUOHHXLRBWQRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.619825
• LogD (pH = 7.4): -0.42111102
• Log P: 3.493844
• Molar Refractivity: 145.1342 cm^3
• Polarizability: 55.5734 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.38
• LOG S: -4.22
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 9