1-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 394159
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H26N4O2/c23-16-5-9-21(10-6-16)15-3-7-22(8-4-15)18(24)14-11-19-17(20-12-14)13-1-2-13/h11-13,15-16,23H,1-10H2
• InChIKey: AZXZLIKATDFNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3661423
• LogD (pH = 7.4): -1.706439
• Log P: -0.10571993
• 摩尔折射率: 92.7931 cm^3
• 极化性: 35.21393 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.92
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3