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

• ChemBase编号: 553260
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-21(2,16-22-9-4-5-10-22)17-23-11-13-24(14-12-23)20(25)18-7-6-8-19(15-18)26-3/h6-8,15H,4-5,9-14,16-17H2,1-3H3
• InChIKey: CZHSLHNFSNMCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5671453
• LogD (pH = 7.4): -0.14759642
• Log P: 2.4167635
• 摩尔折射率: 106.6279 cm^3
• 极化性: 41.21544 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: 2.68
• LOG S: -4.11
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6