1-(4-phenylpiperazin-1-yl)-3-[1-(quinolin-5-ylmethyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 626536
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: N1(C(=O)CCC2CCN(Cc3c4c(nccc4)ccc3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C28H34N4O/c33-28(32-20-18-31(19-21-32)25-7-2-1-3-8-25)12-11-23-13-16-30(17-14-23)22-24-6-4-10-27-26(24)9-5-15-29-27/h1-10,15,23H,11-14,16-22H2
• InChIKey: JUFMRRQLBKSYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-[1-(quinolin-5-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-phenylpiperazin-1-yl)-3-[1-(quinolin-5-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 5-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7512853
• LogD (pH = 7.4): 1.9866164
• Log P: 4.1572275
• 摩尔折射率: 134.2442 cm^3
• 极化性: 52.95957 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.56
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6