1-(5-chloropyridin-2-yl)-4-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperazine

• ChemBase编号: 504725
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)C1Oc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H20ClN3O2/c20-15-6-8-18(21-13-15)22-9-11-23(12-10-22)19(24)17-7-5-14-3-1-2-4-16(14)25-17/h1-4,6,8,13,17H,5,7,9-12H2
• InChIKey: AFSROCGQXZKBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.597036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3172388
• LogD (pH = 7.4): 3.3490286
• Log P: 3.3494503
• 摩尔折射率: 97.3873 cm^3
• 极化性: 37.20529 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: 3.05
• LOG S: -4.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2