N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 628398
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1C)c1ccc(NC(=O)N2CC(N3C(C)CCCC3)C2)cc1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-5-3-4-10-24(13)17-11-23(12-17)19(25)21-16-8-6-15(7-9-16)18-20-14(2)22-26-18/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,21,25)
• InChIKey: PNKIYDVCRQMTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.702012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51406246
• LogD (pH = 7.4): 2.287727
• Log P: 2.981633
• 摩尔折射率: 112.0143 cm^3
• 极化性: 38.297855 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3