3-methyl-1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 475344
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1)O)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)11-19(26)16-6-9-25(10-7-16)21(27)18-13-23-20(24-15(18)3)17-5-4-8-22-12-17/h4-5,8,12-14,16,19,26H,6-7,9-11H2,1-3H3
• InChIKey: PGVXLFYGMPMDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-(1-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0070674
• LogD (pH = 7.4): 2.0152721
• Log P: 2.015378
• 摩尔折射率: 116.0745 cm^3
• 极化性: 40.82665 Å^3
• 极化表面积: 79.21 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: 1.5
• LOG S: -3.17
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5