4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 564229
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCCCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)CCN1CCCCC1
• InChI: InChI=1S/C22H30N4/c1-19-7-3-4-8-22(19)26-18-21(17-23-26)20-9-13-25(14-10-20)16-15-24-11-5-2-6-12-24/h3-4,7-9,17-18H,2,5-6,10-16H2,1H3
• InChIKey: JBXVHPIDXOPJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(2-methylphenyl)pyrazol-4-yl]-1-[2-(piperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-(2-piperidin-1-ylethyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30076164
• LogD (pH = 7.4): 1.6761297
• Log P: 3.8186705
• 摩尔折射率: 111.0337 cm^3
• 极化性: 42.768646 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.95
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5