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

• ChemBase ID: 722887
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCCCc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N4O3/c33-28(31-19-22-5-10-26-27(17-22)35-20-34-26)23-6-8-25(9-7-23)32-15-11-24(12-16-32)30-14-2-4-21-3-1-13-29-18-21/h1,3,5-10,13,17-18,24,30H,2,4,11-12,14-16,19-20H2,(H,31,33)
• InChIKey: GVYVJBCMLPGDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.09376296
• LogD (pH = 7.4): 0.6867172
• Log P: 3.3871014
• Molar Refractivity: 136.8093 cm^3
• Polarizability: 52.34345 Å^3
• Polar Surface Area: 75.72 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: 3.08
• LOG S: -5.8
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 9