1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 859227
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C17H25ClN4O/c1-20(2)11-17(23)8-5-9-22(12-17)10-14-16-13(18)6-4-7-15(16)21(3)19-14/h4,6-7,23H,5,8-12H2,1-3H3
• InChIKey: DHZIZCJXXFWTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0444157
• LogD (pH = 7.4): -0.23769738
• Log P: 1.7647729
• 摩尔折射率: 105.5266 cm^3
• 极化性: 37.794434 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.15
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4