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

• ChemBase编号: 752219
• 分子式: C14H22N4O2S2
• 平均质量: 342.48008
• 单一同位素质量: 342.11841796
• SMILES: n1c(csc1CSC)CNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H22N4O2S2/c1-21-9-13-17-11(8-22-13)6-16-12(19)7-18-4-2-10(3-5-18)14(15)20/h8,10H,2-7,9H2,1H3,(H2,15,20)(H,16,19)
• InChIKey: CSFSNHDWGYPSRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.402615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.11287
• LogD (pH = 7.4): -0.64568686
• Log P: -0.4475686
• 摩尔折射率: 89.2154 cm^3
• 极化性: 34.69172 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.2
• LOG S: -2.84
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7