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

• ChemBase编号: 376727
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: C(=O)(N(C(c1scnc1)C)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CC(N(C(=O)CN1CCC(CC1)C(=O)N)C)c1scnc1
• InChI: InChI=1S/C14H22N4O2S/c1-10(12-7-16-9-21-12)17(2)13(19)8-18-5-3-11(4-6-18)14(15)20/h7,9-11H,3-6,8H2,1-2H3,(H2,15,20)
• InChIKey: PEYPIGIPTUUKRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.036974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1276217
• LogD (pH = 7.4): -0.6797984
• Log P: -0.49298933
• 摩尔折射率: 81.9163 cm^3
• 极化性: 31.625793 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.59
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5