2-(4-{4-[4-(4-methoxybenzoyl)piperazin-1-yl]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 412849
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: C(=O)(N1CCN(C2CCN(c3ccc(CC(=O)N4CCCC4)cc3)CC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C1CCN(CC1)c1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C29H38N4O3/c1-36-27-10-6-24(7-11-27)29(35)33-20-18-31(19-21-33)26-12-16-30(17-13-26)25-8-4-23(5-9-25)22-28(34)32-14-2-3-15-32/h4-11,26H,2-3,12-22H2,1H3
• InChIKey: JPCJGUJZKWXLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[4-(4-methoxybenzoyl)piperazin-1-yl]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{4-[4-(4-methoxybenzoyl)piperazin-1-yl]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(4-methoxybenzoyl)-4-(1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54139125
• LogD (pH = 7.4): 2.1943266
• Log P: 2.5625682
• 摩尔折射率: 143.8569 cm^3
• 极化性: 54.580654 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.33
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5