3-(3-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 604570
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H27N5O2/c22-20(27)5-9-26-14-17(18-3-1-2-4-19(18)26)13-24-10-6-21(28,7-11-24)15-25-12-8-23-16-25/h1-4,8,12,14,16,28H,5-7,9-11,13,15H2,(H2,22,27)
• InChIKey: ZXWWALSQXQGZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.250675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3253667
• LogD (pH = 7.4): -1.3501227
• Log P: 0.29388928
• 摩尔折射率: 108.7445 cm^3
• 极化性: 42.896328 Å^3
• 极化表面积: 89.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.59
• 极化表面积: 89.31 Å^2
• 可自由旋转的化学键: 7