3-(4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

• ChemBase编号: 416974
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n(ccn1)C)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C20H22N4O/c1-23-10-8-22-20(23)14-24-9-6-17(13-24)15-5-7-21-19(12-15)16-3-2-4-18(25)11-16/h2-5,7-8,10-12,17,25H,6,9,13-14H2,1H3
• InChIKey: DDWPQFWGQGYOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• IUPAC传统名: 3-(4-{1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• 别名: 3-(4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.635013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17170097
• LogD (pH = 7.4): 1.8521904
• Log P: 2.381245
• 摩尔折射率: 98.475 cm^3
• 极化性: 39.108044 Å^3
• 极化表面积: 54.18 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: 2.14
• LOG S: -1.88
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4