3-methyl-1-{1-[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 483259
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1nncc(n1)c1ccc2c(c1)cccc2)O)C
• InChI: InChI=1S/C23H28N4O/c1-16(2)13-22(28)18-9-11-27(12-10-18)23-25-21(15-24-26-23)20-8-7-17-5-3-4-6-19(17)14-20/h3-8,14-16,18,22,28H,9-13H2,1-2H3
• InChIKey: XFLFOVPZKMKIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-{1-[5-(2-naphthyl)-1,2,4-triazin-3-yl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.328598
• LogD (pH = 7.4): 4.328692
• Log P: 4.3286934
• 摩尔折射率: 114.8093 cm^3
• 极化性: 45.64099 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.23
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4