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

• ChemBase编号: 637840
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N3O2/c1-14-4-2-6-18-20(14)23-21(22-18)16-5-3-11-24(13-16)19(26)12-15-7-9-17(25)10-8-15/h2,4,6-10,16,25H,3,5,11-13H2,1H3,(H,22,23)
• InChIKey: SEJITTKXVIHNRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.496607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.954417
• LogD (pH = 7.4): 3.2859495
• Log P: 3.2961922
• 摩尔折射率: 100.9967 cm^3
• 极化性: 39.986225 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 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: -3.73
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3