1-(4-phenylpiperazin-1-yl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 847659
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-18-16-24(17-19-25)21-6-2-1-3-7-21)9-8-20-10-14-27(15-11-20)23(29)26-12-4-5-13-26/h1-3,6-7,20H,4-5,8-19H2
• InChIKey: CYHDVPCUNWMJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-phenylpiperazin-1-yl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-phenyl-4-{3-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0179508
• LogD (pH = 7.4): 2.0215518
• Log P: 2.0215979
• 摩尔折射率: 115.9926 cm^3
• 极化性: 44.142998 Å^3
• 极化表面积: 47.1 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: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.07
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4