methyl 3-[(3S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate

• ChemBase编号: 358534
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(CN2C[C@@H]([C@@H](CC2)N(C)C)CCC(=O)OC)c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H32N2O4/c1-21(2)18-10-11-22(13-15(18)6-9-20(23)26-5)14-16-12-17(24-3)7-8-19(16)25-4/h7-8,12,15,18H,6,9-11,13-14H2,1-5H3/t15-,18+/m0/s1
• InChIKey: MDBUBLKXECHKKC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,5-dimethoxybenzyl)-4-(dimethylamino)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8217328
• LogD (pH = 7.4): -1.0867082
• Log P: 1.8202194
• 摩尔折射率: 103.0311 cm^3
• 极化性: 40.547016 Å^3
• 极化表面积: 51.24 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -0.67
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5