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

• ChemBase编号: 432181
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(N[C@@H](c2ccc(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C29H33N3O4/c1-20(22-6-10-26(34-2)11-7-22)31-24-13-15-32(16-14-24)25-8-4-23(5-9-25)29(33)30-18-21-3-12-27-28(17-21)36-19-35-27/h3-12,17,20,24,31H,13-16,18-19H2,1-2H3,(H,30,33)/t20-/m1/s1
• InChIKey: CTEGIXRVGVIZBZ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1R)-1-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1R)-1-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1R)-1-(4-methoxyphenyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.92914516
• LogD (pH = 7.4): 1.8360513
• Log P: 4.130448
• 摩尔折射率: 140.4922 cm^3
• 极化性: 53.991146 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.680734
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 4.36
• LOG S: -5.84
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5