2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}pyridine

• ChemBase编号: 344983
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(c(n(nc1C)CC)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C18H26N4/c1-4-22-15(3)16(14(2)20-22)13-21-12-8-6-10-18(21)17-9-5-7-11-19-17/h5,7,9,11,18H,4,6,8,10,12-13H2,1-3H3
• InChIKey: QNPDWVMUFFNFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-2-yl}pyridine
• 别名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73860675
• LogD (pH = 7.4): 2.3545055
• Log P: 2.6808372
• 摩尔折射率: 101.8147 cm^3
• 极化性: 34.810318 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -0.86
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4