N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide

• ChemBase编号: 347850
• 分子式: C32H39N3O3
• 平均质量: 513.67036
• 单一同位素质量: 513.29914212
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)NCc1cc2c(OCO2)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39N3O3/c1-34(2)29-17-18-35(22-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26)21-27(29)14-16-32(36)33-20-24-13-15-30-31(19-24)38-23-37-30/h3-13,15,19,27-29H,14,16-18,20-23H2,1-2H3,(H,33,36)/t27-,29+/m0/s1
• InChIKey: JUVNVKYXCPXUCL-LMSSTIIKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.364353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4077468
• LogD (pH = 7.4): 0.9299014
• Log P: 4.541546
• 摩尔折射率: 151.7556 cm^3
• 极化性: 59.393982 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.58
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9