3-[4-(benzyloxy)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 707905
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H25NO4/c1-15-20(21-18(24)8-5-9-19(21)27-15)22(25)23-12-10-17(11-13-23)26-14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
• InChIKey: IZWMJLPKTGJROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103306
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3686767
• LogD (pH = 7.4): 2.368677
• Log P: 2.368677
• 摩尔折射率: 103.9812 cm^3
• 极化性: 39.101795 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.25
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4