1-cyclopropanecarbonyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 823863
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: C(=O)(N1CCC(C(=O)NCCc2nnc(s2)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-17-18-13(22-10)4-7-16-14(20)11-5-8-19(9-6-11)15(21)12-2-3-12/h11-12H,2-9H2,1H3,(H,16,20)
• InChIKey: QBWGOHCKRHUGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0580225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38053608
• LogD (pH = 7.4): -0.3805328
• Log P: -0.38053277
• 摩尔折射率: 85.1702 cm^3
• 极化性: 32.142216 Å^3
• 极化表面积: 75.19 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: -0.56
• LOG S: -2.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5