4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 749208
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H27N3O3/c1-21-12-9-20-17(21)14-5-10-22(11-6-14)18(24)15-13-16(23)25-19(15)7-3-2-4-8-19/h9,12,14-15H,2-8,10-11,13H2,1H3
• InChIKey: DKYZSUGETKSZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.26743
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6937345
• LogD (pH = 7.4): 1.3569915
• Log P: 1.389625
• 摩尔折射率: 93.0018 cm^3
• 极化性: 36.34112 Å^3
• 极化表面积: 64.43 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: 0.81
• LOG S: -2.41
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2