1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 852815
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)C(N1CCCC1)CC
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC)N1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-3-18(21-10-4-5-11-21)20(25)23-14-12-22(13-15-23)19(24)16-6-8-17(26-2)9-7-16/h6-9,18H,3-5,10-15H2,1-2H3
• InChIKey: WOZZKRKVNSQCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[2-(1-pyrrolidinyl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4023129
• LogD (pH = 7.4): 0.32090503
• Log P: 1.5761635
• 摩尔折射率: 101.7022 cm^3
• 极化性: 39.05877 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5