N-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 423185
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(NC(=O)N2CCC(CC2)OCc2cnccc2)n(ncc1)C(CCC)C
• Canonical SMILES: CCCC(n1nccc1NC(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-5-16(2)25-19(7-11-22-25)23-20(26)24-12-8-18(9-13-24)27-15-17-6-4-10-21-14-17/h4,6-7,10-11,14,16,18H,3,5,8-9,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: WWZBYECSDWPGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(pentan-2-yl)pyrazol-3-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-[1-(1-methylbutyl)-1H-pyrazol-5-yl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9901632
• LogD (pH = 7.4): 2.049548
• Log P: 2.0503747
• 摩尔折射率: 116.7714 cm^3
• 极化性: 40.150345 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7