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

• ChemBase编号: 624865
• 分子式: C19H24ClN5
• 平均质量: 357.88036
• 单一同位素质量: 357.17202347
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C19H24ClN5/c1-14-15-4-3-5-16(20)19(15)22-17(14)12-24-8-10-25(11-9-24)13-18-21-6-7-23(18)2/h3-7,22H,8-13H2,1-2H3
• InChIKey: SGBCQMPWVDFTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-methyl-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 7-chloro-3-methyl-2-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• 别名: 7-chloro-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: 15.6756525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85949415
• LogD (pH = 7.4): 2.6192243
• Log P: 2.800837
• 摩尔折射率: 103.2519 cm^3
• 极化性: 40.726097 Å^3
• 极化表面积: 40.09 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: 1
• Log P: 2.54
• LOG S: -2.97
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 4