1-(cyclohexylmethyl)-6-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 831814
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(nns2)C(C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-13(2)18-16(26-22-21-18)10-20-19(25)15-8-9-17(24)23(12-15)11-14-6-4-3-5-7-14/h13-15H,3-12H2,1-2H3,(H,20,25)
• InChIKey: RHQLMACPMAFTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 2.8188465
• 摩尔折射率: 102.793 cm^3
• 极化性: 39.478954 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.032924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8188457
• LogD (pH = 7.4): 2.8188465

Provided by Chembridge

• Log P: 2.86
• LOG S: -4.4
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1