N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 685777
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(noc1CC)CNC1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1
• Canonical SMILES: CCc1onc(n1)CNC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C21H26N6O/c1-3-21-25-20(26-28-21)14-23-17-8-11-27(12-9-17)18-6-4-5-16(13-18)19-7-10-22-15(2)24-19/h4-7,10,13,17,23H,3,8-9,11-12,14H2,1-2H3
• InChIKey: CIATZGGBBCFKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7270646
• LogD (pH = 7.4): 3.1419387
• Log P: 3.3059816
• 摩尔折射率: 110.5029 cm^3
• 极化性: 42.544525 Å^3
• 极化表面积: 79.97 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: 2.13
• LOG S: -2.77
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6