5-methoxy-3-methyl-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 517683
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O/c1-15-17-12-16(26-3)4-5-18(17)22-19(15)13-24-8-10-25(11-9-24)14-20-21-6-7-23(20)2/h4-7,12,22H,8-11,13-14H2,1-3H3
• InChIKey: UDAXZXYPCSCPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• 别名: 5-methoxy-3-methyl-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4631822
• LogD (pH = 7.4): 1.5989017
• Log P: 2.039121
• 摩尔折射率: 104.9103 cm^3
• 极化性: 41.37413 Å^3
• 极化表面积: 49.32 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.92
• 极化表面积: 49.32 Å^2
• 可自由旋转的化学键: 5