1-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 647408
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H34N6O/c1-3-20-15-23(28-18(2)27-20)29-13-9-22(10-14-29)30-12-6-7-19(17-30)24(31)26-16-21-8-4-5-11-25-21/h4-5,8,11,15,19,22H,3,6-7,9-10,12-14,16-17H2,1-2H3,(H,26,31)
• InChIKey: WIYKBELHUPQVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(6-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.195039
• LogD (pH = 7.4): 0.35877267
• Log P: 2.5661623
• 摩尔折射率: 123.6386 cm^3
• 极化性: 47.113003 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 1.45
• LOG S: -2.22
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6