1-(carbamoylmethyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-4-carboxamide

• ChemBase编号: 569992
• 分子式: C15H24N4O2S2
• 平均质量: 356.50666
• 单一同位素质量: 356.13406803
• SMILES: n1c(scc1CCNC(=O)C1CCN(CC(=O)N)CC1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C15H24N4O2S2/c1-22-10-14-18-12(9-23-14)2-5-17-15(21)11-3-6-19(7-4-11)8-13(16)20/h9,11H,2-8,10H2,1H3,(H2,16,20)(H,17,21)
• InChIKey: OFYFBANUGPMVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.216447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0465612
• LogD (pH = 7.4): -0.48204163
• Log P: -0.21055585
• 摩尔折射率: 93.9148 cm^3
• 极化性: 36.524975 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.06
• LOG S: -3.06
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 8