3-(piperidin-1-ylmethyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 735944
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(nccc1CN1CC(CN2CCCCC2)(CC1)O)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(C1)(O)CN1CCCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-15(2)17-19-8-6-16(20-17)12-22-11-7-18(23,14-22)13-21-9-4-3-5-10-21/h6,8,15,23H,3-5,7,9-14H2,1-2H3
• InChIKey: YQMMWLIAISRUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1825354
• LogD (pH = 7.4): -0.6313561
• Log P: 1.7010775
• 摩尔折射率: 93.4782 cm^3
• 极化性: 36.456234 Å^3
• 极化表面积: 52.49 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: 1.05
• LOG S: -1.41
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5