2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 791668
• 分子式: C22H33ClN4O
• 平均质量: 404.97662
• 单一同位素质量: 404.23428938
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C22H33ClN4O/c1-16-19-4-3-5-20(23)22(19)24-21(16)15-26-11-12-27(18(14-26)8-13-28)17-6-9-25(2)10-7-17/h3-5,17-18,24,28H,6-15H2,1-2H3
• InChIKey: QHPZJBWGPKSCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.480464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7091117
• LogD (pH = 7.4): 0.28977445
• Log P: 2.3544223
• 摩尔折射率: 117.7398 cm^3
• 极化性: 46.872185 Å^3
• 极化表面积: 45.74 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: 2
• Log P: 3.38
• LOG S: -2.13
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5