2-{4-[(1-methyl-1H-indol-5-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 787768
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N1CCCC1)CN1CCN(Cc2cc3c(n(cc3)C)cc2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C20H28N4O/c1-21-9-6-18-14-17(4-5-19(18)21)15-22-10-12-23(13-11-22)16-20(25)24-7-2-3-8-24/h4-6,9,14H,2-3,7-8,10-13,15-16H2,1H3
• InChIKey: HSLJRPXIGYVRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-indol-5-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(1-methylindol-5-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-methyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5892535
• LogD (pH = 7.4): 1.1209056
• Log P: 1.6083906
• 摩尔折射率: 101.8752 cm^3
• 极化性: 40.380703 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.11
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4