1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 434195
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: n1c([nH]c(n1)CCNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1nnc([nH]1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H32N6O2/c33-26(32-16-18-34-19-17-32)21-6-8-23(9-7-21)31-14-11-22(12-15-31)27-13-10-24-28-25(30-29-24)20-4-2-1-3-5-20/h1-9,22,27H,10-19H2,(H,28,29,30)
• InChIKey: IZWMSXNSCLVAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.483872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4149898
• LogD (pH = 7.4): -0.4942958
• Log P: 1.397797
• 摩尔折射率: 145.5009 cm^3
• 极化性: 51.034813 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 1.38
• LOG S: -5.28
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 7