4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1-cyclopentylpiperazin-2-one

• ChemBase编号: 849840
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(C(=O)C2Nc3c(C2)cc(cc3)Cl)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H22ClN3O2/c19-13-5-6-15-12(9-13)10-16(20-15)18(24)21-7-8-22(17(23)11-21)14-3-1-2-4-14/h5-6,9,14,16,20H,1-4,7-8,10-11H2
• InChIKey: GLLFPHIWGFJLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1-cyclopentylpiperazin-2-one
• 别名: 4-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.734787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7218617
• LogD (pH = 7.4): 1.7218758
• Log P: 1.721876
• 摩尔折射率: 93.9561 cm^3
• 极化性: 35.68201 Å^3
• 极化表面积: 52.65 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: 1.93
• LOG S: -3.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2