1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 642657
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Clc1cccc2c1[nH]c(c2C)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H23ClN4O/c1-14-15-3-2-4-16(20)18(15)22-17(14)11-23-8-5-19(25,6-9-23)12-24-10-7-21-13-24/h2-4,7,10,13,22,25H,5-6,8-9,11-12H2,1H3
• InChIKey: XBJWJBOEPCTFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.237157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44223395
• LogD (pH = 7.4): 1.6110271
• Log P: 2.199627
• 摩尔折射率: 100.9651 cm^3
• 极化性: 39.8094 Å^3
• 极化表面积: 57.08 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.74
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 4