1-(carbamoylmethyl)-N-[(3-chloro-2-methylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 750556
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: C1(C(=O)NCc2c(c(Cl)ccc2)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C16H22ClN3O2/c1-11-12(4-2-6-14(11)17)8-19-16(22)13-5-3-7-20(9-13)10-15(18)21/h2,4,6,13H,3,5,7-10H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: RHBCPEXUUYOHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(3-chloro-2-methylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(3-chloro-2-methylphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(3-chloro-2-methylbenzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.852891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76259184
• LogD (pH = 7.4): 0.92044604
• Log P: 1.3489009
• 摩尔折射率: 87.3003 cm^3
• 极化性: 33.761063 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.37
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5