methyl 4-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]carbamoyl}butanoate

• ChemBase编号: 602430
• 分子式: C22H31F3N2O3
• 平均质量: 428.4883496
• 单一同位素质量: 428.22867752
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CCCC(=O)OC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H31F3N2O3/c1-26(20(28)9-4-10-21(29)30-2)15-18-7-5-12-27(16-18)13-11-17-6-3-8-19(14-17)22(23,24)25/h3,6,8,14,18H,4-5,7,9-13,15-16H2,1-2H3
• InChIKey: STWVHFRXUSIYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]carbamoyl}butanoate
• 别名: methyl 5-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.035386268
• LogD (pH = 7.4): 1.6132921
• Log P: 3.2523358
• 摩尔折射率: 110.0343 cm^3
• 极化性: 41.692566 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9