4-[(2-methylpyridin-3-yl)oxy]-N-[1-(pyridin-4-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 346843
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C1(Oc2c(nccc2)C)CCNCC1)NC(Cc1ccncc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1cccnc1C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c1-15(14-17-5-10-21-11-6-17)24-19(25)20(7-12-22-13-8-20)26-18-4-3-9-23-16(18)2/h3-6,9-11,15,22H,7-8,12-14H2,1-2H3,(H,24,25)
• InChIKey: IEAALMFPZSNAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-N-[1-(pyridin-4-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-N-[1-(pyridin-4-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: N-(1-methyl-2-pyridin-4-ylethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.681529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9429107
• LogD (pH = 7.4): -1.477156
• Log P: 0.70793134
• 摩尔折射率: 99.585 cm^3
• 极化性: 39.146194 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 0.75
• LOG S: -1.12
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6