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

• ChemBase编号: 762826
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nonc1C)CN(C1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C21H26N6O/c1-15-21(25-28-24-15)14-26(3)18-8-11-27(12-9-18)19-6-4-5-17(13-19)20-7-10-22-16(2)23-20/h4-7,10,13,18H,8-9,11-12,14H2,1-3H3
• InChIKey: QDBATDSXRSYLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-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: 0
• LogD (pH = 5.5): 0.7366169
• LogD (pH = 7.4): 2.3535938
• Log P: 2.6674826
• 摩尔折射率: 111.0431 cm^3
• 极化性: 42.54869 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.24
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5