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

• ChemBase编号: 354309
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CC(O)CCC2)CC1)Cc1ncccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H29N5O2/c27-19-5-3-10-24(15-19)16-20(28)25-11-6-17(7-12-25)21-23-9-13-26(21)14-18-4-1-2-8-22-18/h1-2,4,8-9,13,17,19,27H,3,5-7,10-12,14-16H2
• InChIKey: OZGPDRUYRKJKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.590777
• LogD (pH = 7.4): -0.22175956
• Log P: 0.17027034
• 摩尔折射率: 107.2137 cm^3
• 极化性: 41.599197 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.11
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5