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

• ChemBase编号: 851562
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H25N3O2/c1-16-5-4-10-22-18(16)15-23-11-13-24(14-12-23)21(25)20-9-8-17-6-2-3-7-19(17)26-20/h2-7,10,20H,8-9,11-15H2,1H3
• InChIKey: KYOORRJPAPKOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.597307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1267521
• LogD (pH = 7.4): 2.5692315
• Log P: 2.5791943
• 摩尔折射率: 100.9021 cm^3
• 极化性: 39.312523 Å^3
• 极化表面积: 45.67 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: 2.18
• LOG S: -2.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3