5-(3-fluorophenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 462656
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O3/c1-23-7-5-18(25,6-8-23)12-20-17(24)16-10-14(21-22-16)11-26-15-4-2-3-13(19)9-15/h2-4,9-10,25H,5-8,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: SFHSVNPBXKTJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.122292
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2656965
• LogD (pH = 7.4): -0.5195147
• Log P: 0.30809122
• 摩尔折射率: 96.1512 cm^3
• 极化性: 36.127213 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.85
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6