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

• ChemBase编号: 744899
• 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(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)CN1CCCC1=O
• InChI: InChI=1S/C22H30F3N3O2/c1-26(21(30)16-28-11-4-8-20(28)29)14-18-6-3-10-27(15-18)12-9-17-5-2-7-19(13-17)22(23,24)25/h2,5,7,13,18H,3-4,6,8-12,14-16H2,1H3
• InChIKey: IWTZCSVGOQTDSR-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-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1-pyrrolidinyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.509968
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0345432
• LogD (pH = 7.4): 0.54336274
• Log P: 2.182406
• 摩尔折射率: 110.3664 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: -2.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7