[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 624692
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H25N3O3/c1-13-4-5-16-14(2)19(27-17(16)12-13)21(26)24-9-6-15(7-10-24)18(25)20-22-8-11-23(20)3/h4-5,8,11-12,15,18,25H,6-7,9-10H2,1-3H3
• InChIKey: JJFXOIOUALIBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: {1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9077768
• LogD (pH = 7.4): 2.2626383
• Log P: 2.2706678
• 摩尔折射率: 103.8095 cm^3
• 极化性: 40.178032 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.91
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3