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

• ChemBase编号: 647159
• 分子式: C20H28N4OS2
• 平均质量: 404.59252
• 单一同位素质量: 404.17045354
• SMILES: s1c(nnc1C)SCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CSc1nnc(s1)C
• InChI: InChI=1S/C20H28N4OS2/c1-16-21-22-20(27-16)26-15-19(25)23(2)18-11-7-13-24(14-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-15H2,1-2H3
• InChIKey: PLMPLYWZHZISJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.74609
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05260962
• LogD (pH = 7.4): 1.8028423
• Log P: 2.9327948
• 摩尔折射率: 115.1088 cm^3
• 极化性: 43.865883 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.21
• LOG S: -3.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8