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

• ChemBase编号: 502659
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(ncs2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCc1scnc1C
• InChI: InChI=1S/C19H24N4O2S/c1-14-17(26-13-22-14)7-10-21-19(25)15-5-6-18(24)23(12-15)11-8-16-4-2-3-9-20-16/h2-4,9,13,15H,5-8,10-12H2,1H3,(H,21,25)
• InChIKey: NNTVGJRETVXERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60074204
• LogD (pH = 7.4): 0.6444543
• Log P: 0.64504284
• 摩尔折射率: 100.2553 cm^3
• 极化性: 38.687004 Å^3
• 极化表面积: 75.19 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: 0.28
• LOG S: -3.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7