N-[1-(6-methylpyridin-2-yl)ethyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 772326
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C1(Oc2cnc(cc2)C)CCNCC1)NC(c1nc(ccc1)C)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCNCC1)C(=O)NC(c1cccc(n1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-7-8-17(13-22-14)26-20(9-11-21-12-10-20)19(25)24-16(3)18-6-4-5-15(2)23-18/h4-8,13,16,21H,9-12H2,1-3H3,(H,24,25)
• InChIKey: GUDTVMQKYSFRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-2-yl)ethyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-[1-(6-methylpyridin-2-yl)ethyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-[1-(6-methylpyridin-2-yl)ethyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.659376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6733987
• LogD (pH = 7.4): -1.3962611
• Log P: 0.7843014
• 摩尔折射率: 98.9744 cm^3
• 极化性: 39.067463 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.36
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5