(2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

• ChemBase编号: 319896
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(ncc1)C1CCN(c2nccc(c2)CO)CC1)Cc1cnccc1
• Canonical SMILES: OCc1ccnc(c1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c26-15-16-3-7-22-19(12-16)24-9-4-18(5-10-24)20-23-8-11-25(20)14-17-2-1-6-21-13-17/h1-3,6-8,11-13,18,26H,4-5,9-10,14-15H2
• InChIKey: UDGQCDRDUDFFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• IUPAC传统名: (2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• 别名: (2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.899227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20900506
• LogD (pH = 7.4): 1.5318787
• Log P: 1.6954987
• 摩尔折射率: 102.0032 cm^3
• 极化性: 38.288685 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -1.83
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5