2,6-dimethyl-8-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)octan-2-ol

• ChemBase编号: 455560
• 分子式: C19H37N5O
• 平均质量: 351.52998
• 单一同位素质量: 351.29981083
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)CCC(CCCC(O)(C)C)C
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)CCC(CCCC(O)(C)C)C
• InChI: InChI=1S/C19H37N5O/c1-16(6-5-10-19(2,3)25)7-11-23-12-8-18(9-13-23)24-15-17(14-20-4)21-22-24/h15-16,18,20,25H,5-14H2,1-4H3
• InChIKey: KCBAUAQSZHOJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-8-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)octan-2-ol
• IUPAC传统名: 2,6-dimethyl-8-(4-{4-[(methylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)octan-2-ol
• 别名: 2,6-dimethyl-8-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)octan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9580028
• LogD (pH = 7.4): -1.0284642
• Log P: 1.8919541
• 摩尔折射率: 114.7062 cm^3
• 极化性: 40.425823 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.63
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 15