1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 391977
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCN(CC(CN2CCCC2)(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-21(2,16-22-10-4-5-11-22)17-23-12-14-24(15-13-23)20(25)18-6-8-19(26-3)9-7-18/h6-9H,4-5,10-17H2,1-3H3
• InChIKey: ACKUUKWVRLLOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4-methoxybenzoyl)piperazine
• 别名: 1-[2,2-dimethyl-3-(1-pyrrolidinyl)propyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.582687
• LogD (pH = 7.4): -0.14831698
• Log P: 2.4167635
• 摩尔折射率: 106.6279 cm^3
• 极化性: 41.214813 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6