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

• ChemBase编号: 585593
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(CN(C(=O)CCc2ncccc2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-21(2)16-23(20(25)12-7-17-6-4-5-13-22-17)14-15-24(21)18-8-10-19(26-3)11-9-18/h4-6,8-11,13H,7,12,14-16H2,1-3H3
• InChIKey: XNCMOFPUWRZLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[3-(2-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5699656
• LogD (pH = 7.4): 2.6291442
• Log P: 2.629936
• 摩尔折射率: 103.0703 cm^3
• 极化性: 39.73319 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5