{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 498308
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc3c(OC(C3)(C)C)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-21(2)13-17-12-15(4-5-18(17)26-21)14-24-9-6-16(7-10-24)19(25)20-22-8-11-23(20)3/h4-5,8,11-12,16,19,25H,6-7,9-10,13-14H2,1-3H3
• InChIKey: FXXHXHMAZXOYRX-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]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5971956
• LogD (pH = 7.4): 1.4284155
• Log P: 2.3874738
• 摩尔折射率: 103.5092 cm^3
• 极化性: 40.033 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: 2.48
• LOG S: -2.9
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4