2-(1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 479363
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(nnn(c1)C1CCN(Cc2c(cc(cc2C)C)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CN1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H31N5/c1-14-10-15(2)18(16(3)11-14)12-24-8-6-17(7-9-24)25-13-19(22-23-25)20(4,5)21/h10-11,13,17H,6-9,12,21H2,1-5H3
• InChIKey: BNIOAWMSPWTAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: (1-{1-[1-(mesitylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5619807
• LogD (pH = 7.4): 0.4229688
• Log P: 3.5205438
• 摩尔折射率: 115.6641 cm^3
• 极化性: 39.97232 Å^3
• 极化表面积: 59.97 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: 2.37
• LOG S: -2.71
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4