N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 724151
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C21H28N4O3/c26-21(24-12-8-17(9-13-24)15-25-11-4-10-22-25)23-19-6-1-2-7-20(19)28-16-18-5-3-14-27-18/h1-2,4,6-7,10-11,17-18H,3,5,8-9,12-16H2,(H,23,26)
• InChIKey: MVRYRJDPEXOGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: 4-(1H-pyrazol-1-ylmethyl)-N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.874001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.283888
• LogD (pH = 7.4): 2.2840083
• Log P: 2.2840238
• 摩尔折射率: 119.3514 cm^3
• 极化性: 41.006824 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.16
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6