1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 548448
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nnc(o1)C)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nnc(o1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-15-24-25-20(28-15)14-26-11-9-16(10-12-26)21(27)23-17-7-8-19(22-13-17)29-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14H2,1H3,(H,23,27)
• InChIKey: NUCLEXBMMYZUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06845867
• LogD (pH = 7.4): 1.3588132
• Log P: 1.4767983
• 摩尔折射率: 110.3506 cm^3
• 极化性: 41.129616 Å^3
• 极化表面积: 93.38 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: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.01
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6