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

• ChemBase编号: 693869
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CN(C(=O)CC1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCSc1nccn1C
• InChI: InChI=1S/C19H25N5O2S/c1-23-12-9-22-19(23)27-13-10-21-18(26)15-5-6-17(25)24(14-15)11-7-16-4-2-3-8-20-16/h2-4,8-9,12,15H,5-7,10-11,13-14H2,1H3,(H,21,26)
• InChIKey: HLFXTBDYIKYGQU-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-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.216648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4474012
• LogD (pH = 7.4): 0.6655439
• Log P: 0.6690148
• 摩尔折射率: 105.5692 cm^3
• 极化性: 40.786602 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -3.95
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8