3-fluoro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 700082
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCO)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCCN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c19-15-4-1-3-14(13-15)18(25)21-17-5-8-20-23(17)16-6-10-22(11-7-16)9-2-12-24/h1,3-5,8,13,16,24H,2,6-7,9-12H2,(H,21,25)
• InChIKey: OBRKIFDJYQIMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.070602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0078032
• LogD (pH = 7.4): -0.35799122
• Log P: 1.1216475
• 摩尔折射率: 106.5734 cm^3
• 极化性: 35.50683 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6