methyl 3-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]carbamoyl}propanoate

• ChemBase编号: 380308
• 分子式: C21H29F3N2O3
• 平均质量: 414.4617696
• 单一同位素质量: 414.21302746
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CCC(=O)OC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H29F3N2O3/c1-25(19(27)8-9-20(28)29-2)14-17-6-4-11-26(15-17)12-10-16-5-3-7-18(13-16)21(22,23)24/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
• InChIKey: SZKBGFKGTVEJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]carbamoyl}propanoate
• 别名: methyl 4-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4091823
• LogD (pH = 7.4): 1.1687235
• Log P: 2.807767
• 摩尔折射率: 105.4333 cm^3
• 极化性: 39.868702 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8