1-(carbamoylmethyl)-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-3-carboxamide

• ChemBase编号: 833632
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)NC(CNc1cc(Cl)ccc1)(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NC(CNc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C18H27ClN4O2/c1-18(2,12-21-15-7-3-6-14(19)9-15)22-17(25)13-5-4-8-23(10-13)11-16(20)24/h3,6-7,9,13,21H,4-5,8,10-12H2,1-2H3,(H2,20,24)(H,22,25)
• InChIKey: KCXWRTKINHKNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(3-chlorophenyl)amino]-1,1-dimethylethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.946171
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8329379
• LogD (pH = 7.4): 0.77685076
• Log P: 1.0826571
• 摩尔折射率: 100.9863 cm^3
• 极化性: 38.665485 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7