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

• ChemBase编号: 471178
• 分子式: C17H21ClN4OS2
• 平均质量: 396.95784
• 单一同位素质量: 396.08453099
• SMILES: s1c(nnc1C)SCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CSc1nnc(s1)C
• InChI: InChI=1S/C17H21ClN4OS2/c1-12-20-21-17(25-12)24-11-16(23)19-15-3-2-8-22(10-15)9-13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-11H2,1H3,(H,19,23)
• InChIKey: UNFYNRSNHHDGNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1612163
• LogD (pH = 7.4): 2.4593298
• Log P: 2.5799334
• 摩尔折射率: 105.6609 cm^3
• 极化性: 40.314396 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: 2.77
• LOG S: -4.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6