3-(1-{3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoyl}piperidin-3-yl)propanamide

• ChemBase编号: 825318
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(nc2c(n1CC)cccc2)SCCC(=O)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: CCn1c(SCCC(=O)N2CCCC(C2)CCC(=O)N)nc2c1cccc2
• InChI: InChI=1S/C20H28N4O2S/c1-2-24-17-8-4-3-7-16(17)22-20(24)27-13-11-19(26)23-12-5-6-15(14-23)9-10-18(21)25/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,21,25)
• InChIKey: RHQVOHCGMDHXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoyl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{3-[(1-ethyl-1,3-benzodiazol-2-yl)sulfanyl]propanoyl}piperidin-3-yl)propanamide
• 别名: 3-(1-{3-[(1-ethyl-1H-benzimidazol-2-yl)thio]propanoyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.360407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3651896
• LogD (pH = 7.4): 2.381167
• Log P: 2.3813746
• 摩尔折射率: 108.598 cm^3
• 极化性: 43.25697 Å^3
• 极化表面积: 81.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.38
• 极化表面积: 81.22 Å^2