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

• ChemBase编号: 706388
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C(N2CCCC2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)C(=O)c1ccccc1OC)N1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-3-17(21-10-6-7-11-21)20(25)23-14-12-22(13-15-23)19(24)16-8-4-5-9-18(16)26-2/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3
• InChIKey: IJXZQWVXNLTGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one
• 别名: 1-(2-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): -1.4023128
• LogD (pH = 7.4): 0.32090503
• Log P: 1.5761635
• 摩尔折射率: 101.7022 cm^3
• 极化性: 39.061447 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: 1.57
• LOG S: -3.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5