1-ethyl-3-methyl-N-[2-(pyridin-3-ylformamido)ethyl]piperidine-3-carboxamide

• ChemBase编号: 334121
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)NCCNC(=O)c2cnccc2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H26N4O2/c1-3-21-11-5-7-17(2,13-21)16(23)20-10-9-19-15(22)14-6-4-8-18-12-14/h4,6,8,12H,3,5,7,9-11,13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: YVZHSBDMRLCHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[2-(pyridin-3-ylformamido)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[2-(pyridin-3-ylformamido)ethyl]piperidine-3-carboxamide
• 别名: N-(2-{[(1-ethyl-3-methyl-3-piperidinyl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.817918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0285661
• LogD (pH = 7.4): -1.9180341
• Log P: 0.4071081
• 摩尔折射率: 90.0917 cm^3
• 极化性: 34.532986 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.17
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6