1-(2-{[(3-chloro-2-methylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 697932
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2c(c(Cl)ccc2)C)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C16H23ClN4O2/c1-11-13(17)5-2-6-14(11)20-16(23)19-7-9-21-8-3-4-12(10-21)15(18)22/h2,5-6,12H,3-4,7-10H2,1H3,(H2,18,22)(H2,19,20,23)
• InChIKey: DHOVJQIZNHRVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-chloro-2-methylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(3-chloro-2-methylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(3-chloro-2-methylphenyl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460109
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.11128
• LogD (pH = 7.4): 0.65613306
• Log P: 1.6592728
• 摩尔折射率: 92.4096 cm^3
• 极化性: 34.903477 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5