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

• ChemBase编号: 765175
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnc(o1)C)CN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nnc(o1)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-13-22-24-18(27-13)12-25-9-6-14(7-10-25)19(26)21-16-4-2-3-15(11-16)17-5-8-20-23-17/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,20,23)(H,21,26)
• InChIKey: YIPQXFYHUIWVLT-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-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.934151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95292187
• LogD (pH = 7.4): 0.349199
• Log P: 0.4711365
• 摩尔折射率: 104.6543 cm^3
• 极化性: 39.42515 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5