({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 502757
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c3c(non3)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1cccc2c1non2)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)12-16-19-20-18(24(16)3)14-7-5-9-25(11-14)10-13-6-4-8-15-17(13)22-26-21-15/h4,6,8,14H,5,7,9-12H2,1-3H3
• InChIKey: YSINKVOTLUCMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1640809
• LogD (pH = 7.4): -0.46794912
• Log P: 0.97265726
• 摩尔折射率: 102.6978 cm^3
• 极化性: 39.07527 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.83
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5