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

• ChemBase编号: 714018
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnc(o1)CC)CN(C1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: CCc1nnc(o1)CN(C1CCN(CC1)c1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C22H28N6O/c1-4-21-25-26-22(29-21)15-27(3)18-9-12-28(13-10-18)19-7-5-6-17(14-19)20-8-11-23-16(2)24-20/h5-8,11,14,18H,4,9-10,12-13,15H2,1-3H3
• InChIKey: IPWCFANKBXGCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-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: 0
• LogD (pH = 5.5): 0.6406256
• LogD (pH = 7.4): 2.2239368
• Log P: 2.5030181
• 摩尔折射率: 115.9234 cm^3
• 极化性: 44.38788 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 1.54
• LOG S: -2.37
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6