3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 709863
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCn1nnnc1C
• InChI: InChI=1S/C16H22N6O2/c1-13-18-19-20-22(13)10-7-16(23)21-9-4-6-15(11-21)24-12-14-5-2-3-8-17-14/h2-3,5,8,15H,4,6-7,9-12H2,1H3
• InChIKey: DIQABFKHUYFKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 2-[({1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17009644
• LogD (pH = 7.4): -0.16205989
• Log P: -0.1619564
• 摩尔折射率: 100.5631 cm^3
• 极化性: 33.64346 Å^3
• 极化表面积: 86.03 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: -0.37
• LOG S: -1.3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6