1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase编号: 569369
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-16-23-20-7-2-3-8-21(20)25(16)14-22(27)24-10-9-18(13-24)11-17-5-4-6-19(12-17)15-26/h2-8,12,18,26H,9-11,13-15H2,1H3
• InChIKey: XFNAKUSDCQVRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• 别名: [3-({1-[(2-methyl-1H-benzimidazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6681639
• LogD (pH = 7.4): 2.2859461
• Log P: 2.3064308
• 摩尔折射率: 105.5306 cm^3
• 极化性: 41.840206 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5