5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-cyclopentylpiperidin-2-one

• ChemBase编号: 783485
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: N1(CC(C(=O)N2CCN(Cc3cc(Cl)ccc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H30ClN3O2/c23-19-5-3-4-17(14-19)15-24-10-12-25(13-11-24)22(28)18-8-9-21(27)26(16-18)20-6-1-2-7-20/h3-5,14,18,20H,1-2,6-13,15-16H2
• InChIKey: LPCPWGIZQSNILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-cyclopentylpiperidin-2-one
• IUPAC传统名: 5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-cyclopentylpiperidin-2-one
• 别名: 5-{[4-(3-chlorobenzyl)-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): 1.930352
• LogD (pH = 7.4): 2.616145
• Log P: 2.6380363
• 摩尔折射率: 111.3378 cm^3
• 极化性: 43.416904 Å^3
• 极化表面积: 43.86 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: 3.89
• LOG S: -2.54
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4