N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 464960
• 分子式: C22H30F3N3O2
• 平均质量: 425.4877096
• 单一同位素质量: 425.22901188
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CN1CCCC1=O
• InChI: InChI=1S/C22H30F3N3O2/c1-26(21(30)16-28-10-3-6-20(28)29)15-18-8-12-27(13-9-18)11-7-17-4-2-5-19(14-17)22(23,24)25/h2,4-5,14,18H,3,6-13,15-16H2,1H3
• InChIKey: SJTXNCOGRUXVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1-pyrrolidinyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.510424
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0329643
• LogD (pH = 7.4): 0.58405817
• Log P: 2.1408494
• 摩尔折射率: 110.4652 cm^3
• 极化性: 41.401493 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7