({2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)[2-(1H-1,2,4-triazol-1-yl)propyl]amine

• ChemBase编号: 535706
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: n1(ncnc1)C(CNCc1c(c(CN2CCC(CC2)C)cc(c1)C)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(C)cc(c1C)CNCC(n1cncn1)C
• InChI: InChI=1S/C21H33N5/c1-16-5-7-25(8-6-16)13-21-10-17(2)9-20(19(21)4)12-22-11-18(3)26-15-23-14-24-26/h9-10,14-16,18,22H,5-8,11-13H2,1-4H3
• InChIKey: JVASELVVVIEWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)[2-(1H-1,2,4-triazol-1-yl)propyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)[2-(1,2,4-triazol-1-yl)propyl]amine
• 别名: N-{2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzyl}-2-(1H-1,2,4-triazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7005868
• LogD (pH = 7.4): 0.05314241
• Log P: 3.5968556
• 摩尔折射率: 121.207 cm^3
• 极化性: 41.889603 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.28
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7