1-(3-{[(4-chloro-2,6-dimethylphenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide

• ChemBase编号: 522842
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: c1(NC(=O)NCCCN2CC(C(=O)N)CCC2)c(cc(cc1C)Cl)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)Cl)NCCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H27ClN4O2/c1-12-9-15(19)10-13(2)16(12)22-18(25)21-6-4-8-23-7-3-5-14(11-23)17(20)24/h9-10,14H,3-8,11H2,1-2H3,(H2,20,24)(H2,21,22,25)
• InChIKey: YVNQJIQXFLWKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(4-chloro-2,6-dimethylphenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(3-{[(4-chloro-2,6-dimethylphenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• 别名: 1-[3-({[(4-chloro-2,6-dimethylphenyl)amino]carbonyl}amino)propyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.937772
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0387613
• LogD (pH = 7.4): 0.475674
• Log P: 2.2326539
• 摩尔折射率: 102.3162 cm^3
• 极化性: 38.49608 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6