5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentylpiperidin-2-one

• ChemBase编号: 414034
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: N1(CC(C(=O)N2CCN(c3ccc(cc3)Cl)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H28ClN3O2/c22-17-6-8-18(9-7-17)23-11-13-24(14-12-23)21(27)16-5-10-20(26)25(15-16)19-3-1-2-4-19/h6-9,16,19H,1-5,10-15H2
• InChIKey: KBFJENUZSPPQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• IUPAC传统名: 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentylpiperidin-2-one
• 别名: 5-{[4-(4-chlorophenyl)-1-piperazinyl]carbonyl}-1-cyclopentyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8040092
• LogD (pH = 7.4): 2.8046749
• Log P: 2.8046832
• 摩尔折射率: 107.2237 cm^3
• 极化性: 41.190857 Å^3
• 极化表面积: 43.86 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: 2.72
• LOG S: -3.93
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3