1-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 725663
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(cc(o1)CN(C1CCN(CC1)C)Cc1cnccc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25-12-9-20(10-13-25)26(16-18-6-5-11-23-15-18)17-21-14-22(24-27-21)19-7-3-2-4-8-19/h2-8,11,14-15,20H,9-10,12-13,16-17H2,1H3
• InChIKey: ZSMWARUMZACCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(3-phenyl-5-isoxazolyl)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): -1.3290834
• LogD (pH = 7.4): 1.100305
• Log P: 2.7658715
• 摩尔折射率: 108.5912 cm^3
• 极化性: 43.05969 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: 2.41
• LOG S: -1.59
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6