1-[3-(1,3-oxazol-5-yl)phenyl]-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine

• ChemBase编号: 423157
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1)CCNC1CCN(c2cc(c3ocnc3)ccc2)CC1)C(C)C
• Canonical SMILES: CC(n1cnnc1CCNC1CCN(CC1)c1cccc(c1)c1cnco1)C
• InChI: InChI=1S/C21H28N6O/c1-16(2)27-14-24-25-21(27)6-9-23-18-7-10-26(11-8-18)19-5-3-4-17(12-19)20-13-22-15-28-20/h3-5,12-16,18,23H,6-11H2,1-2H3
• InChIKey: XHDOAXSFMLJDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,3-oxazol-5-yl)phenyl]-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1-[3-(1,3-oxazol-5-yl)phenyl]piperidin-4-amine
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[3-(1,3-oxazol-5-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0165105
• LogD (pH = 7.4): -1.0687586
• Log P: 1.1869555
• 摩尔折射率: 112.2402 cm^3
• 极化性: 42.98636 Å^3
• 极化表面积: 72.01 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: 0.88
• LOG S: -1.72
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7