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

• ChemBase编号: 588832
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCCn1cncn1
• InChI: InChI=1S/C20H25N7O/c28-19(7-4-11-27-16-21-15-24-27)25-10-3-5-17(13-25)20-23-9-12-26(20)14-18-6-1-2-8-22-18/h1-2,6,8-9,12,15-17H,3-5,7,10-11,13-14H2
• InChIKey: MKLJZXAKBWKLNV-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}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-[(2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-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): -0.13959798
• LogD (pH = 7.4): 0.5734657
• Log P: 0.600806
• 摩尔折射率: 117.158 cm^3
• 极化性: 40.18617 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: -0.35
• LOG S: -1.68
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7