1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 564028
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(coc1C)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1coc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O/c1-14-19-16(13-22-14)12-21(11-15-4-3-7-18-10-15)17-5-8-20(2)9-6-17/h3-4,7,10,13,17H,5-6,8-9,11-12H2,1-2H3
• InChIKey: BTEFSYNFSRUTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8223996
• LogD (pH = 7.4): -0.983118
• Log P: 0.5946774
• 摩尔折射率: 87.1354 cm^3
• 极化性: 33.81677 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: 0.15
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5