4-[5-chloro-2-(methylamino)benzamido]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 686708
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: c1(C(=O)NC2CCN(C(=O)NCC)CC2)c(ccc(c1)Cl)NC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1cc(Cl)ccc1NC
• InChI: InChI=1S/C16H23ClN4O2/c1-3-19-16(23)21-8-6-12(7-9-21)20-15(22)13-10-11(17)4-5-14(13)18-2/h4-5,10,12,18H,3,6-9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: VCERCOKMGYLLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(methylamino)benzamido]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[5-chloro-2-(methylamino)benzamido]-N-ethylpiperidine-1-carboxamide
• 别名: 4-{[5-chloro-2-(methylamino)benzoyl]amino}-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.51195
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2746255
• LogD (pH = 7.4): 1.2750189
• Log P: 1.2750239
• 摩尔折射率: 93.076 cm^3
• 极化性: 34.396587 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.99
• LOG S: -4.22
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4