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

• ChemBase编号: 546703
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(C(=O)NCCc2ncccc2)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: Cc1ncccc1OC1(CCNCC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c1-15-17(6-4-11-21-15)25-19(8-13-20-14-9-19)18(24)23-12-7-16-5-2-3-10-22-16/h2-6,10-11,20H,7-9,12-14H2,1H3,(H,23,24)
• InChIKey: USLXZDWECGWZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2574544
• LogD (pH = 7.4): -1.8627579
• Log P: 0.32117972
• 摩尔折射率: 94.5884 cm^3
• 极化性: 37.30575 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: 0.44
• LOG S: -0.76
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6