1-[({[4-fluoro-3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 389410
• 分子式: C16H19F4N3O2
• 平均质量: 361.3345728
• 单一同位素质量: 361.14133974
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)CN1CCC(C(=O)N)CC1)F
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H19F4N3O2/c17-13-2-1-10(7-12(13)16(18,19)20)8-22-14(24)9-23-5-3-11(4-6-23)15(21)25/h1-2,7,11H,3-6,8-9H2,(H2,21,25)(H,22,24)
• InChIKey: VZUTVANTEACGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[4-fluoro-3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({[4-fluoro-3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-{[4-fluoro-3-(trifluoromethyl)benzyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.077963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80733514
• LogD (pH = 7.4): 0.79056066
• Log P: 1.0960778
• 摩尔折射率: 83.7984 cm^3
• 极化性: 31.076681 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.61
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6