2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 858683
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2nccnc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-20(19-15-21-8-9-22-19)25-10-4-7-18(16-25)24-13-11-23(12-14-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,18H,4,7,10-14,16H2
• InChIKey: APQVSSFUJPUUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyrazine
• 别名: 2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43937534
• LogD (pH = 7.4): 1.1490313
• Log P: 1.4441925
• 摩尔折射率: 102.0229 cm^3
• 极化性: 38.753754 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3