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

• ChemBase编号: 654747
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C(N1CCCC1)(C)C)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C(N1CCCC1)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-20(2,23-10-4-5-11-23)19(25)22-14-12-21(13-15-22)18(24)16-6-8-17(26-3)9-7-16/h6-9H,4-5,10-15H2,1-3H3
• InChIKey: OABKZDDWHPKUGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.22
• 极化表面积: 53.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4864956
• LogD (pH = 7.4): 0.23860972
• Log P: 1.4864069
• 摩尔折射率: 101.8915 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: 4