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

• ChemBase编号: 333399
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(CC1)(O)Cn1cncc1)nn2C
• InChI: InChI=1S/C18H22ClN5O/c1-22-16-4-2-3-14(19)17(16)15(21-22)11-23-8-5-18(25,6-9-23)12-24-10-7-20-13-24/h2-4,7,10,13,25H,5-6,8-9,11-12H2,1H3
• InChIKey: GEHSUYKKDMWBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7797426
• LogD (pH = 7.4): 0.9633924
• Log P: 1.1956524
• 摩尔折射率: 109.6688 cm^3
• 极化性: 38.911396 Å^3
• 极化表面积: 59.11 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: 1.07
• LOG S: -1.73
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 4