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

• ChemBase编号: 455350
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H34N2O3/c1-15-12-20(25-5)16(2)11-18(15)14-23-10-9-19(22(3)4)17(13-23)7-8-21(24)26-6/h11-12,17,19H,7-10,13-14H2,1-6H3/t17-,19+/m0/s1
• InChIKey: TUOYJDFNUVFIOC-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3756077
• LogD (pH = 7.4): -0.17301331
• Log P: 3.0047333
• 摩尔折射率: 106.6503 cm^3
• 极化性: 41.561558 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: 2.73
• LOG S: -1.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5