1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 862560
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-11-19(12-16(2)22-15)23-7-9-24(10-8-23)21(25)18-13-17-5-3-4-6-20(17)26-14-18/h3-6,11-12,18H,7-10,13-14H2,1-2H3
• InChIKey: FYMKBGXAZJQJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19099735
• LogD (pH = 7.4): 0.49032715
• Log P: 2.102401
• 摩尔折射率: 101.708 cm^3
• 极化性: 38.84645 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: 2.84
• LOG S: -4.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2