1-{1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}azepan-4-ol

• ChemBase编号: 760507
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1c(nc(cc1N1CCC(N2CCC(O)CCC2)CC1)C)N1CCCCC1
• Canonical SMILES: OC1CCCN(CC1)C1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C21H35N5O/c1-17-16-20(23-21(22-17)26-10-3-2-4-11-26)25-13-7-18(8-14-25)24-12-5-6-19(27)9-15-24/h16,18-19,27H,2-15H2,1H3
• InChIKey: HLBUBSDILSOURM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7249997
• LogD (pH = 7.4): -0.27356723
• Log P: 2.3830314
• 摩尔折射率: 112.3925 cm^3
• 极化性: 42.000854 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.56
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3