N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 790318
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(ncs2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCc1scnc1C
• InChI: InChI=1S/C20H26N4O2S/c1-15-18(27-14-23-15)6-4-11-22-20(26)16-7-8-19(25)24(13-16)12-9-17-5-2-3-10-21-17/h2-3,5,10,14,16H,4,6-9,11-13H2,1H3,(H,22,26)
• InChIKey: PXSJRZBBUCUIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.218632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0453023
• LogD (pH = 7.4): 1.0890229
• Log P: 1.0896115
• 摩尔折射率: 104.8999 cm^3
• 极化性: 40.522686 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -3.91
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8