1-(cyclohexylmethyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 552209
• 分子式: C19H30N4O2S2
• 平均质量: 410.5971
• 单一同位素质量: 410.18101822
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCSc1sc(nn1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C19H30N4O2S2/c1-14-21-22-19(27-14)26-11-5-10-20-18(25)16-8-9-17(24)23(13-16)12-15-6-3-2-4-7-15/h15-16H,2-13H2,1H3,(H,20,25)
• InChIKey: ZSHGAECCFCNBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.966782
• LogD (pH = 7.4): 1.9667847
• Log P: 1.9667847
• 摩尔折射率: 111.3131 cm^3
• 极化性: 42.55151 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.01
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8