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

• ChemBase编号: 829445
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-23-9-8-21-19(23)15-24-10-12-25(13-11-24)20(26)7-6-16-14-22-18-5-3-2-4-17(16)18/h2-5,8-9,14,22H,6-7,10-13,15H2,1H3
• InChIKey: OFJSWPOTSHPAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 3-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9325633
• LogD (pH = 7.4): 1.523196
• Log P: 1.5446994
• 摩尔折射率: 102.5099 cm^3
• 极化性: 40.44815 Å^3
• 极化表面积: 57.16 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: 1
• Log P: 1.9
• LOG S: -3.38
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5