1-[2-(4-chlorophenyl)ethyl]-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 508454
• 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(c3nccnc3)CC2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C22H26ClN5O2/c23-19-4-1-17(2-5-19)7-10-28-16-18(3-6-21(28)29)22(30)27-13-11-26(12-14-27)20-15-24-8-9-25-20/h1-2,4-5,8-9,15,18H,3,6-7,10-14,16H2
• InChIKey: BZIUXXVAQGZNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(4-chlorophenyl)ethyl]-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6221204
• LogD (pH = 7.4): 1.6222271
• Log P: 1.6222284
• 摩尔折射率: 116.1778 cm^3
• 极化性: 44.221172 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: 1.55
• LOG S: -3.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5