1-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 665671
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O2/c1-30-22-20(24-9-10-25-22)27-12-6-19(7-13-27)28-11-3-5-18(16-28)21(29)26-15-17-4-2-8-23-14-17/h2,4,8-10,14,18-19H,3,5-7,11-13,15-16H2,1H3,(H,26,29)
• InChIKey: MKWSLPMRNJTZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3-methoxypyrazin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.09795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5618956
• LogD (pH = 7.4): -1.127552
• Log P: 0.856547
• 摩尔折射率: 116.1166 cm^3
• 极化性: 44.276268 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.23
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6