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

• ChemBase编号: 390816
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(NCC1CN(Cc2ccc(cc2)O)CCC1)c1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c21-18-7-5-17(6-8-18)20(25)22-12-16-2-1-11-23(14-16)13-15-3-9-19(24)10-4-15/h3-10,16,24H,1-2,11-14H2,(H,22,25)
• InChIKey: GTBVXQOQDMYBAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.546642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19813862
• LogD (pH = 7.4): 1.9291319
• Log P: 2.8763037
• 摩尔折射率: 97.0133 cm^3
• 极化性: 36.696968 Å^3
• 极化表面积: 52.57 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: 3.0
• LOG S: -4.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5