1-cyclopentyl-4-[(1-methyl-1H-indol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 595631
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CN(Cc2cc3c(n(cc3)C)cc2)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C19H25N3O/c1-20-9-8-16-12-15(6-7-18(16)20)13-21-10-11-22(19(23)14-21)17-4-2-3-5-17/h6-9,12,17H,2-5,10-11,13-14H2,1H3
• InChIKey: CKTQQEWPKSTJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(1-methyl-1H-indol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[(1-methylindol-5-yl)methyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(1-methyl-1H-indol-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5548892
• LogD (pH = 7.4): 2.4937284
• Log P: 2.5386503
• 摩尔折射率: 92.7283 cm^3
• 极化性: 37.013252 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.73
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3