methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate

• ChemBase编号: 739330
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H34N2O2/c1-26(2)24-16-17-27(18-22(24)14-15-25(28)29-3)19-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3/t22-,24+/m0/s1
• InChIKey: IJSYVHHGDCWUMF-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2709987
• LogD (pH = 7.4): -0.091522515
• Log P: 3.9229999
• 摩尔折射率: 119.4263 cm^3
• 极化性: 46.910828 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7