1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 575214
• 分子式: C16H27N9O
• 平均质量: 361.44528
• 单一同位素质量: 361.23385653
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCn2nnnc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C16H27N9O/c1-22(2)11-14-18-19-16(23(14)3)13-6-9-24(10-7-13)15(26)5-4-8-25-12-17-20-21-25/h12-13H,4-11H2,1-3H3
• InChIKey: BNQXRVXVQVQHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-tetrazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.49003
• LogD (pH = 7.4): -1.5024763
• Log P: -1.4511371
• 摩尔折射率: 112.8635 cm^3
• 极化性: 36.85205 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.59
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7