1-(2,6-dimethylpyridin-4-yl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperazine

• ChemBase编号: 546867
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-14-10-19(11-15(2)22-14)23-6-8-24(9-7-23)21(25)17-4-5-20-18(13-17)12-16(3)26-20/h4-5,10-11,13,16H,6-9,12H2,1-3H3
• InChIKey: JOJUWIPAYNOINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44193456
• LogD (pH = 7.4): 0.74126536
• Log P: 2.3533382
• 摩尔折射率: 102.6961 cm^3
• 极化性: 38.5499 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2