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

• ChemBase编号: 614264
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(C(=O)N2CCN(Cc3cnc(Cl)cc3)CC2)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-14-2-4-17-16(10-14)11-18(26-17)20(25)24-8-6-23(7-9-24)13-15-3-5-19(21)22-12-15/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: DHSXOAWNIFQCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-(5-methyl-1-benzofuran-2-carbonyl)piperazine
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-4-(5-methyl-1-benzofuran-2-carbonyl)piperazine
• 别名: 1-[(6-chloropyridin-3-yl)methyl]-4-[(5-methyl-1-benzofuran-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8677003
• LogD (pH = 7.4): 3.0392356
• Log P: 3.0419264
• 摩尔折射率: 103.0615 cm^3
• 极化性: 39.932842 Å^3
• 极化表面积: 49.58 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: 3.41
• LOG S: -4.81
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3