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

• ChemBase ID: 403041
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(N[C@H](c2ccccc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N[C@H](c1ccccc1)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O3/c1-20(22-5-3-2-4-6-22)30-24-13-15-31(16-14-24)25-10-8-23(9-11-25)28(32)29-18-21-7-12-26-27(17-21)34-19-33-26/h2-12,17,20,24,30H,13-16,18-19H2,1H3,(H,29,32)/t20-/m0/s1
• InChIKey: PSSZGCVKWDDZLH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0791978
• LogD (pH = 7.4): 1.9127835
• Log P: 4.288119
• Molar Refractivity: 134.029 cm^3
• Polarizability: 51.4792 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.44
• LOG S: -5.97
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7