3-{[(2-chlorophenyl)formamido]methyl}-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 697020
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: N1(C(=O)NCC)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H22ClN3O2/c1-2-18-16(22)20-9-5-6-12(11-20)10-19-15(21)13-7-3-4-8-14(13)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,22)(H,19,21)
• InChIKey: FBFPPMSUTVKOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-chlorophenyl)formamido]methyl}-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 3-{[(2-chlorophenyl)formamido]methyl}-N-ethylpiperidine-1-carboxamide
• 别名: 3-{[(2-chlorobenzoyl)amino]methyl}-N-ethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.538489
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.654403
• LogD (pH = 7.4): 1.654403
• Log P: 1.6544033
• 摩尔折射率: 87.6014 cm^3
• 极化性: 33.26606 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.47
• LOG S: -4.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3