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

• ChemBase编号: 491486
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H34N2O4/c1-15-19(25-4)9-7-17(21(15)27-6)14-23-12-11-18(22(2)3)16(13-23)8-10-20(24)26-5/h7,9,16,18H,8,10-14H2,1-6H3/t16-,18+/m0/s1
• InChIKey: PBXKCLFTAYYVSH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,4-dimethoxy-3-methylbenzyl)-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): -2.4454827
• LogD (pH = 7.4): -0.6008061
• Log P: 2.3336408
• 摩尔折射率: 108.0723 cm^3
• 极化性: 42.313847 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: 2.37
• LOG S: -0.73
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5