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

• ChemBase编号: 338846
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncc(CN2CCC(C(CC(C)C)O)CC2)cn1)c1ncccc1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1cnc(nc1)c1ccccn1)O)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)11-19(25)17-6-9-24(10-7-17)14-16-12-22-20(23-13-16)18-5-3-4-8-21-18/h3-5,8,12-13,15,17,19,25H,6-7,9-11,14H2,1-2H3
• InChIKey: YATNZLUWJHKFFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3681059
• LogD (pH = 7.4): 2.148173
• Log P: 2.884898
• 摩尔折射率: 110.7819 cm^3
• 极化性: 39.612923 Å^3
• 极化表面积: 62.14 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: 2.35
• LOG S: -2.68
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6