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

• ChemBase编号: 615770
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-15-12-18(6-7-21-15)22-8-10-23(11-9-22)20(24)17-13-16-4-2-3-5-19(16)25-14-17/h2-7,12,17H,8-11,13-14H2,1H3
• InChIKey: BXINNMVEDHBTKQ-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-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.69
• 极化表面积: 45.67 Å^2
• 质子受体: 3

JChem

• 里宾斯基五规则: true
• LogD (pH = 5.5): 0.52313805
• LogD (pH = 7.4): 0.72016877
• Log P: 1.9710307
• 摩尔折射率: 97.1165 cm^3
• 极化性: 37.081417 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0