1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 857610
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)C(N2CCCC2)C)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)C(N1CCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-16(21-11-5-6-12-21)19(24)22-13-14-23(20(2,3)15-22)17-7-9-18(25-4)10-8-17/h7-10,16H,5-6,11-15H2,1-4H3
• InChIKey: OAKFWXPZJFABTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[2-(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): -0.018222716
• LogD (pH = 7.4): 1.7614721
• Log P: 2.5608442
• 摩尔折射率: 101.792 cm^3
• 极化性: 39.20218 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.11
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4