1-cyclopentyl-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 521892
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H27N3O2/c1-13-8-9-14(2)19-18(13)15(3)20(22-19)21(26)23-10-11-24(17(25)12-23)16-6-4-5-7-16/h8-9,16,22H,4-7,10-12H2,1-3H3
• InChIKey: JVCSJXWJFIWIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.186087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1318352
• LogD (pH = 7.4): 3.1318352
• Log P: 3.1318352
• 摩尔折射率: 103.1618 cm^3
• 极化性: 39.987972 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2