{4-[(3-chloro-1H-indol-2-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 826852
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C15H20ClN3O/c1-18-6-7-19(8-11(18)10-20)9-14-15(16)12-4-2-3-5-13(12)17-14/h2-5,11,17,20H,6-10H2,1H3
• InChIKey: VXQOBJBWAXXVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-chloro-1H-indol-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(3-chloro-1H-indol-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(3-chloro-1H-indol-2-yl)methyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.161307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56401664
• LogD (pH = 7.4): 1.1760215
• Log P: 1.754235
• 摩尔折射率: 82.3821 cm^3
• 极化性: 33.25581 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.56
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 3