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

• ChemBase编号: 350605
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCn1cnnn1
• InChI: InChI=1S/C18H22N8O/c27-17(6-10-26-14-21-22-23-26)24-9-3-4-15(12-24)18-20-8-11-25(18)13-16-5-1-2-7-19-16/h1-2,5,7-8,11,14-15H,3-4,6,9-10,12-13H2
• InChIKey: SDSNYXVIHOJTNC-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-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-[(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): -0.7898886
• LogD (pH = 7.4): -0.07706694
• Log P: -0.049729742
• 摩尔折射率: 111.8021 cm^3
• 极化性: 37.510906 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