N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine

• ChemBase编号: 709631
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nnc(o1)CC)CN(C1CCN(c2cc(c3[nH]ncc3)ccc2)CC1)C
• Canonical SMILES: CCc1nnc(o1)CN(C1CCN(CC1)c1cccc(c1)c1ccn[nH]1)C
• InChI: InChI=1S/C20H26N6O/c1-3-19-23-24-20(27-19)14-25(2)16-8-11-26(12-9-16)17-6-4-5-15(13-17)18-7-10-21-22-18/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3,(H,21,22)
• InChIKey: OSZRHQVTRDMUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[3-(2H-pyrazol-3-yl)phenyl]piperidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.998413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2792731
• LogD (pH = 7.4): 1.3029507
• Log P: 1.5821861
• 摩尔折射率: 108.5716 cm^3
• 极化性: 41.20865 Å^3
• 极化表面积: 74.08 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: 1.55
• LOG S: -2.18
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 6