N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 355912
• 分子式: C17H28N4OS2
• 平均质量: 368.56042
• 单一同位素质量: 368.17045354
• SMILES: s1c(nnc1C)SCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CSc1nnc(s1)C
• InChI: InChI=1S/C17H28N4OS2/c1-13-19-20-17(24-13)23-12-16(22)18-15-8-5-9-21(11-15)10-14-6-3-2-4-7-14/h14-15H,2-12H2,1H3,(H,18,22)
• InChIKey: STEBQMVRNGXZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.955061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7857452
• LogD (pH = 7.4): 0.84861284
• Log P: 2.365699
• 摩尔折射率: 101.9885 cm^3
• 极化性: 39.15924 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6