2-ethoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 825032
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1c(nccc1)OCC)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CCOc1ncccc1C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c1-3-26-19-18(5-4-10-22-19)20(25)24(15-16-6-11-21-12-7-16)17-8-13-23(2)14-9-17/h4-7,10-12,17H,3,8-9,13-15H2,1-2H3
• InChIKey: WAFZSFXHPLUAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethoxy-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.502548
• LogD (pH = 7.4): 0.36565697
• Log P: 1.3807669
• 摩尔折射率: 102.205 cm^3
• 极化性: 39.00867 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6