1-cyclohexyl-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 512891
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CCC(C(=O)NCc2c(nccc2)OCC)CC1)C1CCCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-25-20-17(7-6-12-21-20)15-22-19(24)16-10-13-23(14-11-16)18-8-4-3-5-9-18/h6-7,12,16,18H,2-5,8-11,13-15H2,1H3,(H,22,24)
• InChIKey: QBWBFLHRKYWNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(2-ethoxy-3-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.483318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6894664
• LogD (pH = 7.4): 0.13748075
• Log P: 2.779679
• 摩尔折射率: 100.0841 cm^3
• 极化性: 39.006226 Å^3
• 极化表面积: 54.46 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: 3.03
• LOG S: -4.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6