5-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 530096
• 分子式: C22H26ClN5O2
• 平均质量: 427.92714
• 单一同位素质量: 427.17750278
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)C1)CCc1ncccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C22H26ClN5O2/c23-18-5-6-20(25-15-18)26-11-13-27(14-12-26)22(30)17-4-7-21(29)28(16-17)10-8-19-3-1-2-9-24-19/h1-3,5-6,9,15,17H,4,7-8,10-14,16H2
• InChIKey: JWKRCCUGVHDQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5758669
• LogD (pH = 7.4): 1.6510456
• Log P: 1.6520518
• 摩尔折射率: 115.6 cm^3
• 极化性: 44.22309 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -3.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5