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

• ChemBase编号: 680847
• 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)c2cc(OC)ccc2)CC1)C(CN1CCCC1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-16(15-21-8-3-4-9-21)19(24)22-10-12-23(13-11-22)20(25)17-6-5-7-18(14-17)26-2/h5-7,14,16H,3-4,8-13,15H2,1-2H3
• InChIKey: XJUHWVQONLQSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(3-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: 39.05938 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: 1.5
• LOG S: -3.1
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5