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

• ChemBase编号: 396121
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cnccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-20(13-17-3-1-7-22-14-17)25-10-5-19(6-11-25)21-24-9-12-26(21)16-18-4-2-8-23-15-18/h1-4,7-9,12,14-15,19H,5-6,10-11,13,16H2
• InChIKey: VDOXYYPTUORAJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.128707
• LogD (pH = 7.4): 1.0065249
• Log P: 1.0385048
• 摩尔折射率: 103.3684 cm^3
• 极化性: 39.660103 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.37
• LOG S: -0.85
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5