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

• ChemBase编号: 332241
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2ncnc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O/c27-18(5-10-26-15-21-14-23-26)24-8-3-17(4-9-24)19-22-7-11-25(19)13-16-2-1-6-20-12-16/h1-2,6-7,11-12,14-15,17H,3-5,8-10,13H2
• InChIKey: NDXYZPVYVKUKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-[(2-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-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): -0.7542414
• LogD (pH = 7.4): 0.04392936
• Log P: 0.07476544
• 摩尔折射率: 113.0792 cm^3
• 极化性: 38.348232 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: -0.61
• LOG S: -1.35
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6