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

• ChemBase编号: 514090
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H29N3O2/c1-14-5-6-15(2)20-19(14)17(16(3)21-20)13-18(25)23-10-8-22(9-11-23)7-4-12-24/h5-6,21,24H,4,7-13H2,1-3H3
• InChIKey: AGVHHGXKJHUHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.894741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10173837
• LogD (pH = 7.4): 1.5851549
• Log P: 1.793547
• 摩尔折射率: 102.5076 cm^3
• 极化性: 40.03038 Å^3
• 极化表面积: 59.57 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: 1.77
• LOG S: -3.22
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5