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

• ChemBase编号: 841705
• 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(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H23N3O2/c1-15-13-21-7-6-18(15)22-8-10-23(11-9-22)20(24)17-12-16-4-2-3-5-19(16)25-14-17/h2-7,13,17H,8-12,14H2,1H3
• InChIKey: JXDPBHBUMTYTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3686377
• LogD (pH = 7.4): 1.4302468
• Log P: 2.353082
• 摩尔折射率: 97.5662 cm^3
• 极化性: 37.08136 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: 2.38
• LOG S: -3.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2