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

• ChemBase编号: 513559
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2nnnc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C18H22N8O/c27-17(5-10-26-14-21-22-23-26)24-8-3-16(4-9-24)18-20-7-11-25(18)13-15-2-1-6-19-12-15/h1-2,6-7,11-12,14,16H,3-5,8-10,13H2
• InChIKey: ZRQMSCUKMZHXTA-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-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[(2-{1-[3-(1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1158731
• LogD (pH = 7.4): -0.3179421
• Log P: -0.2871091
• 摩尔折射率: 112.4783 cm^3
• 极化性: 37.51014 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.59
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6