2-[1-cyclopentyl-4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 674966
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(N(CC1)C1CCCC1)CCO)C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H31N3O2/c1-15-16(2)23-21-19(15)8-5-9-20(21)22(27)24-11-12-25(17-6-3-4-7-17)18(14-24)10-13-26/h5,8-9,17-18,23,26H,3-4,6-7,10-14H2,1-2H3
• InChIKey: JHEHLTUQUILDSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.75

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.69395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13934945
• LogD (pH = 7.4): 1.9120992
• Log P: 2.7144291
• 摩尔折射率: 109.4984 cm^3
• 极化性: 42.850315 Å^3
• 极化表面积: 59.57 Å^2