1-{3-[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: 442249
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C18H22N8O/c27-17(5-9-26-14-21-22-23-26)24-8-2-4-16(13-24)18-20-7-10-25(18)12-15-3-1-6-19-11-15/h1,3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2
• InChIKey: OJWPKKHIMCDPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[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-{3-[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]-3-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): -0.94602376
• LogD (pH = 7.4): -0.16043203
• Log P: -0.13120164
• 摩尔折射率: 112.3243 cm^3
• 极化性: 37.51005 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: -0.3
• LOG S: -1.62
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6