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

• ChemBase编号: 654464
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc(ncc2)CCC)CCC1)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H30N6O/c1-5-7-17-12-15(9-10-21-17)20(27)26-11-6-8-16(13-26)19-23-22-18(25(19)4)14-24(2)3/h9-10,12,16H,5-8,11,13-14H2,1-4H3
• InChIKey: CXNFNJBCMKTYOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.008944924
• LogD (pH = 7.4): 0.98672676
• Log P: 1.0380324
• 摩尔折射率: 108.6126 cm^3
• 极化性: 40.53065 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6