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

• ChemBase编号: 384151
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O/c27-18(6-10-26-15-20-14-23-26)24-9-3-4-16(12-24)19-22-8-11-25(19)13-17-5-1-2-7-21-17/h1-2,5,7-8,11,14-16H,3-4,6,9-10,12-13H2
• InChIKey: ANGDLHCQNRWEPD-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}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-[(2-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}-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): -0.42825693
• LogD (pH = 7.4): 0.28480452
• Log P: 0.3121448
• 摩尔折射率: 112.403 cm^3
• 极化性: 38.349007 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.39
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6