1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 608092
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(Cc3nc(on3)C)CC2)ccc1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H27N5O/c1-15-11-16(2)26(23-15)20-6-4-5-19(12-20)14-25-9-7-18(8-10-25)13-21-22-17(3)27-24-21/h4-6,11-12,18H,7-10,13-14H2,1-3H3
• InChIKey: VCSNNRDDYJDJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.058516517
• LogD (pH = 7.4): 1.778182
• Log P: 3.2067301
• 摩尔折射率: 108.7561 cm^3
• 极化性: 40.999943 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.33
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5