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

• ChemBase编号: 833087
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cnccc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O/c28-21(7-6-18-4-3-10-23-16-18)26-13-8-19(9-14-26)22-25-12-15-27(22)17-20-5-1-2-11-24-20/h1-5,10-12,15-16,19H,6-9,13-14,17H2
• InChIKey: HCLFAWPCQUPNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 2-({2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-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): 0.7184801
• LogD (pH = 7.4): 1.5343219
• Log P: 1.5645454
• 摩尔折射率: 107.4472 cm^3
• 极化性: 41.503967 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6