3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 341990
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H22N2O4/c23-17-6-1-7-18-19(17)16(13-26-18)20(24)22-9-3-5-15(11-22)25-12-14-4-2-8-21-10-14/h2,4,8,10,13,15H,1,3,5-7,9,11-12H2
• InChIKey: VSXJYISJAKZNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038267
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3486977
• LogD (pH = 7.4): 1.4080206
• Log P: 1.408846
• 摩尔折射率: 96.4538 cm^3
• 极化性: 36.46143 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.12
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4