1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 447633
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-16-22-18(17-4-8-21-9-5-17)14-19(23-16)25-12-6-20(26,7-13-25)15-24-10-2-3-11-24/h14,17,21,26H,2-13,15H2,1H3
• InChIKey: SSLGYWYGWBNVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.884457
• LogD (pH = 7.4): -3.8924685
• Log P: 1.1229076
• 摩尔折射率: 106.2859 cm^3
• 极化性: 40.469086 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.79
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4