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

• ChemBase编号: 512925
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-22-10-6-14(7-11-22)12-17-20-18(24-21-17)15-4-2-5-16(13-15)23-9-3-8-19-23/h2-5,8-9,13-14H,6-7,10-12H2,1H3
• InChIKey: NLHCUQNKOQWYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[3-(pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[3-(1H-pyrazol-1-yl)phenyl]-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): -0.20652288
• LogD (pH = 7.4): 1.500914
• Log P: 2.966976
• 摩尔折射率: 105.0632 cm^3
• 极化性: 36.40603 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4