2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol

• ChemBase编号: 794676
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: n1c(C2CCN(CC2)CCC(CCCC(O)(C)C)C)ccnc1C
• Canonical SMILES: CC(CCN1CCC(CC1)c1ccnc(n1)C)CCCC(O)(C)C
• InChI: InChI=1S/C20H35N3O/c1-16(6-5-11-20(3,4)24)8-13-23-14-9-18(10-15-23)19-7-12-21-17(2)22-19/h7,12,16,18,24H,5-6,8-11,13-15H2,1-4H3
• InChIKey: XHGOQMWYFJRONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol
• IUPAC传统名: 2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol
• 别名: 2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3074918
• LogD (pH = 7.4): 1.0998008
• Log P: 3.1703737
• 摩尔折射率: 100.8754 cm^3
• 极化性: 39.274582 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.65
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8