4-fluoro-N-[(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 486894
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C(=O)(NCC1CN(Cc2cc(OCCO)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3/c23-20-8-6-19(7-9-20)22(27)24-14-18-4-2-10-25(16-18)15-17-3-1-5-21(13-17)28-12-11-26/h1,3,5-9,13,18,26H,2,4,10-12,14-16H2,(H,24,27)
• InChIKey: YCKNYKIZUQJVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-fluoro-N-({1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.599189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31378338
• LogD (pH = 7.4): 1.4296385
• Log P: 2.5959275
• 摩尔折射率: 107.7879 cm^3
• 极化性: 41.079327 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8