1-{4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 412375
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(CC(N2CCN(CC2)c2ccccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H34N4O/c1-19(27)23-12-9-21(10-13-23)26-11-5-8-22(18-26)25-16-14-24(15-17-25)20-6-3-2-4-7-20/h2-4,6-7,21-22H,5,8-18H2,1H3
• InChIKey: FVHCOWVEGCAXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-acetyl-3-(4-phenyl-1-piperazinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9372286
• LogD (pH = 7.4): -0.50753105
• Log P: 1.6663188
• 摩尔折射率: 111.4893 cm^3
• 极化性: 43.01849 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.32
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3