1-{4-[3-(dimethylamino)-2-hydroxypropyl]piperazin-1-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 400900
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC(CN(C)C)O)CC1
• Canonical SMILES: CN(CC(CN1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)O)C
• InChI: InChI=1S/C22H34N4O2/c1-15-6-7-16(2)22-21(15)19(17(3)23-22)12-20(28)26-10-8-25(9-11-26)14-18(27)13-24(4)5/h6-7,18,23,27H,8-14H2,1-5H3
• InChIKey: KNIVODCUCQUYGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.51593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7186675
• LogD (pH = 7.4): 0.08016108
• Log P: 1.8119988
• 摩尔折射率: 115.3315 cm^3
• 极化性: 45.243885 Å^3
• 极化表面积: 62.81 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.67
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 6