1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 630351
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: O1c2c(CC1(C)C)cc(CN1CCC(Cn3cncc3)(CC1)O)cc2
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H27N3O2/c1-19(2)12-17-11-16(3-4-18(17)25-19)13-22-8-5-20(24,6-9-22)14-23-10-7-21-15-23/h3-4,7,10-11,15,24H,5-6,8-9,12-14H2,1-2H3
• InChIKey: RTKCKDLXPXEVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4686524
• LogD (pH = 7.4): 0.6352028
• Log P: 1.6427667
• 摩尔折射率: 98.9849 cm^3
• 极化性: 38.194103 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.15
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4