1-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 542117
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C17H26N4O2/c1-3-13-4-5-15(19-10-13)11-20(2)16(22)12-21-8-6-14(7-9-21)17(18)23/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H2,18,23)
• InChIKey: LYDHATPLCGWTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.27184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8975008
• LogD (pH = 7.4): -0.23252861
• Log P: 0.12099296
• 摩尔折射率: 89.4681 cm^3
• 极化性: 34.66713 Å^3
• 极化表面积: 79.53 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: 1
• Log P: -0.45
• LOG S: -1.15
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6