dimethyl({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 656269
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)N2CCCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C16H28N6O/c1-19(2)12-14-17-18-15(20(14)3)13-7-6-10-22(11-13)16(23)21-8-4-5-9-21/h13H,4-12H2,1-3H3
• InChIKey: ATRGKEDWEXEIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3929931
• LogD (pH = 7.4): -0.40652707
• Log P: -0.35534015
• 摩尔折射率: 92.2907 cm^3
• 极化性: 34.391006 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.03
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3