5-(4-methoxyphenyl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 840986
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C23H27N5O/c1-29-20-12-10-18(11-13-20)21-16-25-27-23(26-21)24-17-22(19-8-4-2-5-9-19)28-14-6-3-7-15-28/h2,4-5,8-13,16,22H,3,6-7,14-15,17H2,1H3,(H,24,26,27)
• InChIKey: IBWRGYRMRMXAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-[2-phenyl-2-(1-piperidinyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.26381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66459477
• LogD (pH = 7.4): 2.3408542
• Log P: 3.750185
• 摩尔折射率: 118.3967 cm^3
• 极化性: 45.58061 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.09
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6