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

• ChemBase编号: 523707
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cnc(nc1)c1ccccn1)O)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)11-18(25)15-6-9-24(10-7-15)20(26)16-12-22-19(23-13-16)17-5-3-4-8-21-17/h3-5,8,12-15,18,25H,6-7,9-11H2,1-2H3
• InChIKey: JYWIBEDDRBRGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-(1-{[2-(2-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): 2.2017257
• LogD (pH = 7.4): 2.201763
• Log P: 2.2017634
• 摩尔折射率: 111.111 cm^3
• 极化性: 39.06991 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: 1.04
• LOG S: -2.67
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5