1-(2,6-dimethylpyridin-4-yl)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazine

• ChemBase编号: 325377
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-15-11-19(12-16(2)23-15)24-7-9-25(10-8-24)22(26)18-13-17-5-4-6-20(27-3)21(17)28-14-18/h4-6,11-12,18H,7-10,13-14H2,1-3H3
• InChIKey: PGALPGCKNXBGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazine
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.03332608
• LogD (pH = 7.4): 0.33265588
• Log P: 1.9447297
• 摩尔折射率: 108.1712 cm^3
• 极化性: 41.369232 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3