1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 582150
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCn2ncnc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCCn1cncn1
• InChI: InChI=1S/C20H25N7O/c28-19(2-1-10-27-16-22-15-24-27)25-11-5-18(6-12-25)20-23-9-13-26(20)14-17-3-7-21-8-4-17/h3-4,7-9,13,15-16,18H,1-2,5-6,10-12,14H2
• InChIKey: IYGPZYDRNGTXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-[(2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5664972
• LogD (pH = 7.4): 0.3301363
• Log P: 0.36342663
• 摩尔折射率: 117.8342 cm^3
• 极化性: 40.183792 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -1.64
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7