3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 700979
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C19H20ClN3O3/c1-12-17(18-14(24)3-2-4-15(18)26-12)19(25)23-9-7-22(8-10-23)16-6-5-13(20)11-21-16/h5-6,11H,2-4,7-10H2,1H3
• InChIKey: PKUANXNXJXHRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103291
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3698757
• LogD (pH = 7.4): 2.4016654
• Log P: 2.4020872
• 摩尔折射率: 100.4031 cm^3
• 极化性: 36.91045 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.46
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2