N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase编号: 671900
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C20H25FN4O/c21-17-6-2-5-16(13-17)20(26)23-19-7-10-22-25(19)18-8-11-24(12-9-18)14-15-3-1-4-15/h2,5-7,10,13,15,18H,1,3-4,8-9,11-12,14H2,(H,23,26)
• InChIKey: IDRCIEIKKPLIAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43757227
• LogD (pH = 7.4): 0.7428258
• Log P: 2.9769356
• 摩尔折射率: 111.9587 cm^3
• 极化性: 37.81238 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5