3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 838665
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC(CC1)c1ncc[nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c25-13-17-22-15-3-1-2-4-16(15)24(17)12-7-18(26)23-10-5-14(6-11-23)19-20-8-9-21-19/h1-4,8-9,14,25H,5-7,10-13H2,(H,20,21)
• InChIKey: IQXFBAMSLZZNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: (1-{3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.86126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3995533
• LogD (pH = 7.4): 0.37278253
• Log P: 0.4186992
• 摩尔折射率: 97.5994 cm^3
• 极化性: 38.71974 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.55
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5