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

• ChemBase编号: 632075
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H30N6O2/c32-25(30-14-16-33-17-15-30)20-6-8-23(9-7-20)29-12-10-21(11-13-29)26-18-22-19-27-31(28-22)24-4-2-1-3-5-24/h1-9,19,21,26H,10-18H2
• InChIKey: STQMFKCPAZLCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66332495
• LogD (pH = 7.4): 1.1095674
• Log P: 1.8105
• 摩尔折射率: 140.2893 cm^3
• 极化性: 49.25091 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.84
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6