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

• ChemBase编号: 366992
• 分子式: C20H29N5OS2
• 平均质量: 419.60716
• 单一同位素质量: 419.18135257
• SMILES: s1c(nnc1N)SCC(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C20H29N5OS2/c1-15-6-3-4-8-17(15)9-11-25-10-5-7-16(13-25)12-24(2)18(26)14-27-20-23-22-19(21)28-20/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H2,21,22)
• InChIKey: YHGRYEPCBGJNCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.566379
• LogD (pH = 7.4): 0.8220531
• Log P: 2.7786613
• 摩尔折射率: 120.222 cm^3
• 极化性: 45.00626 Å^3
• 极化表面积: 75.35 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: 2.27
• LOG S: -4.25
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 8