1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 447425
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-24-13-10-22-21(24)20(27)15-8-11-25(12-9-15)19(26)7-6-16-14-23-18-5-3-2-4-17(16)18/h2-5,10,13-15,20,23,27H,6-9,11-12H2,1H3
• InChIKey: GTHRNTVDWDYYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: {1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.3280325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3253055
• LogD (pH = 7.4): 1.680167
• Log P: 1.6881965
• 摩尔折射率: 104.7474 cm^3
• 极化性: 41.369717 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.26
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5