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

• ChemBase编号: 471987
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-20(13-17-5-3-8-22-14-17)25-11-4-6-18(15-25)21-24-10-12-26(21)16-19-7-1-2-9-23-19/h1-3,5,7-10,12,14,18H,4,6,11,13,15-16H2
• InChIKey: YAVOJGAQXWGFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4546915
• LogD (pH = 7.4): 1.2474002
• Log P: 1.2758842
• 摩尔折射率: 102.6922 cm^3
• 极化性: 39.660896 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: 0.42
• LOG S: -0.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5