N,N-dimethyl-3-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 571332
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1)CCC(=O)N1CC(CCC(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C16H27N5O2/c1-19(2)15(22)8-6-13-5-4-10-21(11-13)16(23)9-7-14-18-17-12-20(14)3/h12-13H,4-11H2,1-3H3
• InChIKey: CDOMHVGVDRJKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N,N-dimethyl-3-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86919296
• LogD (pH = 7.4): -0.86902094
• Log P: -0.8690188
• 摩尔折射率: 90.1719 cm^3
• 极化性: 33.687515 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.32
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6