N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 626056
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)n[nH]cc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1n[nH]cc1)CC1CCCO1
• InChI: InChI=1S/C18H30N4O3/c1-24-12-10-21-8-5-15(6-9-21)13-22(14-16-3-2-11-25-16)18(23)17-4-7-19-20-17/h4,7,15-16H,2-3,5-6,8-14H2,1H3,(H,19,20)
• InChIKey: HYKTZCMJRVGYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.323822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2854543
• LogD (pH = 7.4): -0.6212412
• Log P: 0.6203647
• 摩尔折射率: 97.8125 cm^3
• 极化性: 37.24056 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.17
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8