N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 654396
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(C1CC(NC(C1)(C)C)(C)C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H32N6/c1-14-8-16(15(2)25(14)24-12-20-21-13-24)11-23(7)17-9-18(3,4)22-19(5,6)10-17/h8,12-13,17,22H,9-11H2,1-7H3
• InChIKey: ZFSDQXZKUMMDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.3168283
• LogD (pH = 7.4): -3.2587392
• Log P: 0.42862737
• 摩尔折射率: 108.3797 cm^3
• 极化性: 39.654423 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.96
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4