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

• ChemBase编号: 682586
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nccc(c2)CO)CCC1
• Canonical SMILES: OCc1ccnc(c1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c26-15-16-5-7-22-19(11-16)24-9-2-4-18(14-24)20-23-8-10-25(20)13-17-3-1-6-21-12-17/h1,3,5-8,10-12,18,26H,2,4,9,13-15H2
• InChIKey: GDHNKWLAHKLVKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.898927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.019151852
• LogD (pH = 7.4): 1.7123004
• Log P: 1.8514061
• 摩尔折射率: 101.8492 cm^3
• 极化性: 38.288273 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: 0.12
• LOG S: -1.86
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5