2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 563357
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2CCCCC2)c(N2CCC(c3c(cn[nH]3)CC)CC2)nccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-16-15-23-24-19(16)17-8-13-25(14-9-17)20-18(7-6-10-22-20)21(27)26-11-4-3-5-12-26/h6-7,10,15,17H,2-5,8-9,11-14H2,1H3,(H,23,24)
• InChIKey: XSILQSILRLVENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(piperidine-1-carbonyl)pyridine
• 别名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(piperidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• Acid pKa: 15.499607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8384352
• LogD (pH = 7.4): 2.9796839
• Log P: 2.981844
• 摩尔折射率: 109.7267 cm^3
• 极化性: 40.290688 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.98
• LOG S: -3.57
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4