1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine

• ChemBase编号: 371260
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(C1Cc2c(OC1)cc(cc2)OC)N1CCN(c2ccncc2)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-25-18-3-2-15-12-16(14-26-19(15)13-18)20(24)23-10-8-22(9-11-23)17-4-6-21-7-5-17/h2-7,13,16H,8-12,14H2,1H3
• InChIKey: JWKHSRRJBATNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine
• 别名: 1-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69905853
• LogD (pH = 7.4): 0.8473671
• Log P: 1.6819893
• 摩尔折射率: 98.9882 cm^3
• 极化性: 37.84036 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: 1.72
• LOG S: -3.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3