2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 565504
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN(C(=O)CN2CC(CC2)N(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-21(2)17-8-9-22(14-17)15-19(25)23-10-12-24(13-11-23)20(26)16-4-6-18(27-3)7-5-16/h4-7,17H,8-15H2,1-3H3
• InChIKey: MBBYEIQXGAUYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2662425
• LogD (pH = 7.4): -1.743428
• Log P: 0.04592577
• 摩尔折射率: 105.729 cm^3
• 极化性: 40.58726 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5