2-{1-cyclopentyl-4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 438218
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H33N3O/c1-16-7-8-21-20(13-16)17(2)22(23-21)15-24-10-11-25(18-5-3-4-6-18)19(14-24)9-12-26/h7-8,13,18-19,23,26H,3-6,9-12,14-15H2,1-2H3
• InChIKey: AUUGSVIAKVYGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.886711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28371394
• LogD (pH = 7.4): 1.7469114
• Log P: 3.5916948
• 摩尔折射率: 108.9383 cm^3
• 极化性: 43.432167 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: -3.13
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5