N-cyclohexyl-4-(4-methyl-1,2,3-thiadiazole-5-amido)piperidine-1-carboxamide

• ChemBase编号: 575571
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)c(nns1)C
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1snnc1C)NC1CCCCC1
• InChI: InChI=1S/C16H25N5O2S/c1-11-14(24-20-19-11)15(22)17-13-7-9-21(10-8-13)16(23)18-12-5-3-2-4-6-12/h12-13H,2-10H2,1H3,(H,17,22)(H,18,23)
• InChIKey: BJGGDCICAYZCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(4-methyl-1,2,3-thiadiazole-5-amido)piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-(4-methyl-1,2,3-thiadiazole-5-amido)piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.637238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8432072
• LogD (pH = 7.4): 0.84298813
• Log P: 0.84321094
• 摩尔折射率: 93.0166 cm^3
• 极化性: 34.952564 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.49
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3