N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 786162
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSc1n(ccn1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCSc1nccn1C
• InChI: InChI=1S/C18H23N5O2S/c1-22-10-8-21-18(22)26-11-9-20-17(25)14-5-6-16(24)23(12-14)13-15-4-2-3-7-19-15/h2-4,7-8,10,14H,5-6,9,11-13H2,1H3,(H,20,25)
• InChIKey: IDOHDYRJCGEMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.19251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2366751
• LogD (pH = 7.4): 0.42888808
• Log P: 0.43200207
• 摩尔折射率: 100.8698 cm^3
• 极化性: 38.94853 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.49
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7