N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 626885
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(nc([nH]n1)C)C(NC1CCN(CC1)CCc1ccccc1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H27N5/c1-14(18-20-15(2)21-22-18)19-17-9-12-23(13-10-17)11-8-16-6-4-3-5-7-16/h3-7,14,17,19H,8-13H2,1-2H3,(H,20,21,22)
• InChIKey: ULSHNNCFFJWBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)piperidin-4-amine
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.814043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4759209
• LogD (pH = 7.4): 0.50099766
• Log P: 1.6514199
• 摩尔折射率: 95.4315 cm^3
• 极化性: 36.441284 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.89
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6