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

• ChemBase编号: 844034
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-17-7-11-24-22(26-17)27-13-8-20(9-14-27)28-12-4-5-18(16-28)21(29)25-15-19-6-2-3-10-23-19/h2-3,6-7,10-11,18,20H,4-5,8-9,12-16H2,1H3,(H,25,29)
• InChIKey: USICFIJBABVPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1537704
• LogD (pH = 7.4): -0.7689295
• Log P: 1.2287657
• 摩尔折射率: 114.0198 cm^3
• 极化性: 43.5117 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 1.69
• LOG S: -2.22
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5