N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 668946
• 分子式: C21H28F3N3O2
• 平均质量: 411.4611296
• 单一同位素质量: 411.21336181
• SMILES: C(=O)(C1CC(=O)NC1)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C1NCC(C1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H28F3N3O2/c1-26(20(29)17-12-19(28)25-13-17)14-16-6-9-27(10-7-16)8-5-15-3-2-4-18(11-15)21(22,23)24/h2-4,11,16-17H,5-10,12-14H2,1H3,(H,25,28)
• InChIKey: BYYGCLARORRISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.551006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3559718
• LogD (pH = 7.4): 0.26105082
• Log P: 1.8178419
• 摩尔折射率: 105.5698 cm^3
• 极化性: 39.5773 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6