3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 827909
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccccc1CN1CCCCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-17-21-22-18(26-17)14-23(2)19(25)20-16-10-6-5-9-15(16)13-24-11-7-4-8-12-24/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,20,25)
• InChIKey: YNEMIGSYHASXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.931994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0783933
• LogD (pH = 7.4): 0.6858588
• Log P: 1.7192055
• 摩尔折射率: 104.0086 cm^3
• 极化性: 38.342537 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6