N-[2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 360588
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C18H27N5O2/c1-13-7-8-16(22(13)3)18-21-20-17(25-18)12-23-11-5-4-6-15(23)9-10-19-14(2)24/h7-8,15H,4-6,9-12H2,1-3H3,(H,19,24)
• InChIKey: GYZPEBTVGGCIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.462771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.69755
• LogD (pH = 7.4): -0.016175238
• Log P: 0.40909737
• 摩尔折射率: 108.7088 cm^3
• 极化性: 37.373497 Å^3
• 极化表面积: 76.19 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: -0.12
• LOG S: -2.93
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6