(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 764992
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(ccn1)C)C(C1CCN(c2c3c(occ3)ccn2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C17H20N4O2/c1-20-10-7-19-17(20)15(22)12-3-8-21(9-4-12)16-13-5-11-23-14(13)2-6-18-16/h2,5-7,10-12,15,22H,3-4,8-9H2,1H3
• InChIKey: XTGKQHMSAOLCKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.902339
• LogD (pH = 7.4): 1.4983915
• Log P: 1.5106604
• 摩尔折射率: 87.563 cm^3
• 极化性: 34.055595 Å^3
• 极化表面积: 67.32 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: 1.14
• LOG S: -2.45
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 3