1-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 323691
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: C(=O)(CN1CCC(C(=O)N)CC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C15H24N4O2S/c1-11-13(22-10-17-11)5-6-18(2)14(20)9-19-7-3-12(4-8-19)15(16)21/h10,12H,3-9H2,1-2H3,(H2,16,21)
• InChIKey: GLKFIGRZLUEBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.319801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6095765
• LogD (pH = 7.4): -0.92345977
• Log P: -0.48953298
• 摩尔折射率: 86.9544 cm^3
• 极化性: 33.377083 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.37
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6