2-(4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase编号: 572512
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCCCC1)c1ncccc1
• Canonical SMILES: C1CCN(CC1)CCN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C20H27N5/c1-4-10-23(11-5-1)14-15-24-12-7-18(8-13-24)19-16-22-25(17-19)20-6-2-3-9-21-20/h2-3,6-7,9,16-17H,1,4-5,8,10-15H2
• InChIKey: FQDFLLQVQJEGAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8334971
• LogD (pH = 7.4): 0.54016465
• Log P: 2.6820343
• 摩尔折射率: 104.1491 cm^3
• 极化性: 39.38416 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.85
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5