1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 727957
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nnc(o1)C)CN1C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nnc(o1)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H23N5O3/c1-15-24-25-20(28-15)14-26-12-3-2-6-19(26)21(27)23-16-7-9-17(10-8-16)29-18-5-4-11-22-13-18/h4-5,7-11,13,19H,2-3,6,12,14H2,1H3,(H,23,27)
• InChIKey: ZUCVLJXYBRDHBG-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-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.690736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9639201
• LogD (pH = 7.4): 1.3424964
• Log P: 1.3495358
• 摩尔折射率: 109.6271 cm^3
• 极化性: 41.125088 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: 2.11
• LOG S: -3.87
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6