1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 649697
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(CN(C(=O)CCc2c[nH]c3c2cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c26-14-11-19-16-24(12-13-25(19)18-5-1-2-6-18)22(27)10-9-17-15-23-21-8-4-3-7-20(17)21/h3-4,7-8,15,18-19,23,26H,1-2,5-6,9-14,16H2
• InChIKey: SCXPZWMWXGTPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 2-{1-cyclopentyl-4-[3-(1H-indol-3-yl)propanoyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.725605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19530164
• LogD (pH = 7.4): 1.5787385
• Log P: 2.4261806
• 摩尔折射率: 107.9599 cm^3
• 极化性: 43.225933 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6