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

• ChemBase编号: 825575
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(cc[nH]1)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H21FN4O/c18-15-5-3-14(4-6-15)17(23)19-10-13-2-1-9-22(11-13)12-16-7-8-20-21-16/h3-8,13H,1-2,9-12H2,(H,19,23)(H,20,21)
• InChIKey: JHXPJRXICBRIKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.049081165
• LogD (pH = 7.4): 1.5368135
• Log P: 1.8293567
• 摩尔折射率: 88.1976 cm^3
• 极化性: 32.92013 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.77
• LOG S: -3.24
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5