3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 660760
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C22H29N3O3/c1-3-4-11-24-13-10-23-21(24)16-7-6-12-25(14-16)22(27)19-15(2)28-18-9-5-8-17(26)20(18)19/h10,13,16H,3-9,11-12,14H2,1-2H3
• InChIKey: MOHPECLOLUUHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.103302
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9930651
• LogD (pH = 7.4): 2.6318796
• Log P: 2.660797
• 摩尔折射率: 108.7011 cm^3
• 极化性: 40.68008 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.99
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5