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

• ChemBase编号: 546268
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccccc1OC
• InChI: InChI=1S/C19H30N2O3/c1-20(2)17-11-12-21(13-15(17)9-10-19(22)24-4)14-16-7-5-6-8-18(16)23-3/h5-8,15,17H,9-14H2,1-4H3/t15-,17+/m0/s1
• InChIKey: DATJULCRYOWTMP-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.943339
• LogD (pH = 7.4): -0.9937852
• Log P: 1.9778906
• 摩尔折射率: 96.5679 cm^3
• 极化性: 38.030727 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5