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

• ChemBase编号: 330583
• 分子式: C21H30N4OS2
• 平均质量: 418.6191
• 单一同位素质量: 418.1861036
• SMILES: s1c(nnc1C)SCC(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C21H30N4OS2/c1-16-7-4-5-9-19(16)10-12-25-11-6-8-18(14-25)13-24(3)20(26)15-27-21-23-22-17(2)28-21/h4-5,7,9,18H,6,8,10-15H2,1-3H3
• InChIKey: LZBYIISPHJFZRC-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-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.79003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.298639
• LogD (pH = 7.4): 1.0897937
• Log P: 3.046402
• 摩尔折射率: 120.489 cm^3
• 极化性: 45.628357 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: 2.62
• LOG S: -4.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8