2-{1-cyclopentyl-4-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 675877
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C22H33N3O/c1-16-6-5-9-20-17(2)21(23-22(16)20)15-24-11-12-25(18-7-3-4-8-18)19(14-24)10-13-26/h5-6,9,18-19,23,26H,3-4,7-8,10-15H2,1-2H3
• InChIKey: QSJKAJTZELLKGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.893344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2810762
• LogD (pH = 7.4): 1.7396275
• Log P: 3.5916948
• 摩尔折射率: 108.9383 cm^3
• 极化性: 43.433464 Å^3
• 极化表面积: 42.5 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: 2
• Log P: 4.31
• LOG S: -3.07
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5