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

• ChemBase编号: 611473
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H25N3O3/c1-15-4-3-7-22-20(15)23-8-10-24(11-9-23)21(25)17-12-16-13-18(26-2)5-6-19(16)27-14-17/h3-7,13,17H,8-12,14H2,1-2H3
• InChIKey: GBKCKDGYTPWWKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6307175
• LogD (pH = 7.4): 2.6748004
• Log P: 2.789868
• 摩尔折射率: 104.3429 cm^3
• 极化性: 39.60721 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: 2.42
• LOG S: -3.95
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3