1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 508759
• 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(CN1CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-16(15-21-9-3-4-10-21)19(24)22-11-13-23(14-12-22)20(25)17-5-7-18(26-2)8-6-17/h5-8,16H,3-4,9-15H2,1-2H3
• InChIKey: WQSCPTBWJKJXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[2-methyl-3-(1-pyrrolidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1660736
• LogD (pH = 7.4): -1.0625322
• Log P: 1.2648759
• 摩尔折射率: 101.9582 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: 1.46
• LOG S: -3.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5