1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 727383
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C23H33N3O2/c1-15-10-16(2)23-21(11-15)20(17(3)24-23)12-22(28)26-8-7-25(13-18-4-5-18)19(14-26)6-9-27/h10-11,18-19,24,27H,4-9,12-14H2,1-3H3
• InChIKey: GBYMQZLBIPTGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2-{1-(cyclopropylmethyl)-4-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.87405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23985513
• LogD (pH = 7.4): 1.9938977
• Log P: 2.6338913
• 摩尔折射率: 114.1198 cm^3
• 极化性: 44.829723 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: 3.02
• LOG S: -4.58
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6