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

• ChemBase编号: 685233
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(occ1CN(C1CCN(CC1)C)Cc1ccncc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1coc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O/c1-15(2)19-21-17(14-24-19)13-23(12-16-4-8-20-9-5-16)18-6-10-22(3)11-7-18/h4-5,8-9,14-15,18H,6-7,10-13H2,1-3H3
• InChIKey: YEPJGZWEPPJIGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6346803
• LogD (pH = 7.4): 0.24356267
• Log P: 1.8381995
• 摩尔折射率: 96.3368 cm^3
• 极化性: 37.50163 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.81
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6