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

• ChemBase编号: 679080
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-30-20-7-11-24-22(26-20)27-13-8-19(9-14-27)28-12-4-5-17(16-28)21(29)25-15-18-6-2-3-10-23-18/h2-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,1H3,(H,25,29)
• InChIKey: CTHVZPIKXFVVST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8658153
• LogD (pH = 7.4): -0.45074213
• Log P: 1.5341818
• 摩尔折射率: 116.205 cm^3
• 极化性: 44.275795 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: 2.06
• LOG S: -2.65
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6