1-(carbamoylmethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 593493
• 分子式: C16H19ClF3N3O2
• 平均质量: 377.7891696
• 单一同位素质量: 377.1117892
• SMILES: C(c1cc(c(cc1)Cl)CNC(=O)C1CN(CC(=O)N)CCC1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H19ClF3N3O2/c17-13-4-3-12(16(18,19)20)6-11(13)7-22-15(25)10-2-1-5-23(8-10)9-14(21)24/h3-4,6,10H,1-2,5,7-9H2,(H2,21,24)(H,22,25)
• InChIKey: BXEYXGLKXQTCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-chloro-5-(trifluoromethyl)benzyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.257421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35728568
• LogD (pH = 7.4): 1.3112445
• Log P: 1.713328
• 摩尔折射率: 88.2328 cm^3
• 极化性: 33.220745 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: 1.48
• LOG S: -3.22
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6