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

• ChemBase编号: 531616
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCc2ccncc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C23H30N4O/c28-23(9-8-20-10-12-24-13-11-20)27-14-4-7-22(19-27)26-17-15-25(16-18-26)21-5-2-1-3-6-21/h1-3,5-6,10-13,22H,4,7-9,14-19H2
• InChIKey: RLTYYQWBPGZELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 1-phenyl-4-{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34501898
• LogD (pH = 7.4): 2.1812649
• Log P: 2.7007487
• 摩尔折射率: 113.2042 cm^3
• 极化性: 43.55 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5