1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 384407
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)Cc2cc(c(cc2)O)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C21H22FN3O2/c22-16-10-14(7-8-19(16)26)12-21(27)25-9-3-4-15(13-25)11-20-23-17-5-1-2-6-18(17)24-20/h1-2,5-8,10,15,26H,3-4,9,11-13H2,(H,23,24)
• InChIKey: QXNULCJGMBZOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.407153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8004723
• LogD (pH = 7.4): 2.991638
• Log P: 3.0361207
• 摩尔折射率: 100.824 cm^3
• 极化性: 39.699406 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.84
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4