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

• ChemBase编号: 658675
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(nnc1)CCC(=O)N1CC(OCc2cnccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1nncn1C
• InChI: InChI=1S/C17H23N5O2/c1-21-13-19-20-16(21)6-7-17(23)22-9-3-5-15(11-22)24-12-14-4-2-8-18-10-14/h2,4,8,10,13,15H,3,5-7,9,11-12H2,1H3
• InChIKey: FUMKXMZEJRZKOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4285954
• LogD (pH = 7.4): -0.36910063
• Log P: -0.36827308
• 摩尔折射率: 91.7857 cm^3
• 极化性: 34.483776 Å^3
• 极化表面积: 73.14 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: -0.12
• LOG S: -1.51
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6