1-(2-methoxyacetyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 709033
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C15H24N4O3S/c1-18-9-5-17-15(18)23-10-6-16-14(21)12-3-7-19(8-4-12)13(20)11-22-2/h5,9,12H,3-4,6-8,10-11H2,1-2H3,(H,16,21)
• InChIKey: GXCUNZJWWCDFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48514575
• LogD (pH = 7.4): -0.3103915
• Log P: -0.307505
• 摩尔折射率: 90.1894 cm^3
• 极化性: 34.66618 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7