N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 641227
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(NCC1CCN(Cc2ncc(cc2)CC)CC1)c1ccncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CNC(=O)c1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-2-16-3-4-19(22-13-16)15-24-11-7-17(8-12-24)14-23-20(25)18-5-9-21-10-6-18/h3-6,9-10,13,17H,2,7-8,11-12,14-15H2,1H3,(H,23,25)
• InChIKey: RLYIHJMLGQYWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)pyridine-4-carboxamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.170842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21972977
• LogD (pH = 7.4): 1.4544204
• Log P: 1.8635592
• 摩尔折射率: 99.721 cm^3
• 极化性: 38.25167 Å^3
• 极化表面积: 58.12 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: 1.4
• LOG S: -1.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6