1-(6-methoxypyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 714695
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(N2CCC(CC2)(CN2CCCC2)O)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-21-14-10-13(16-12-17-14)19-8-4-15(20,5-9-19)11-18-6-2-3-7-18/h10,12,20H,2-9,11H2,1H3
• InChIKey: OKEGOBGMMTZDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(6-methoxypyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(6-methoxypyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6585424
• LogD (pH = 7.4): -1.6348059
• Log P: 0.8552934
• 摩尔折射率: 83.4151 cm^3
• 极化性: 31.311016 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.65
• LOG S: -1.73
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4