({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 338511
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)C2CCCCC2)CCC(Oc2cc(CN(Cc3nocc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H33N3O3/c1-26(18-21-12-15-29-25-21)17-19-6-5-9-23(16-19)30-22-10-13-27(14-11-22)24(28)20-7-3-2-4-8-20/h5-6,9,12,15-16,20,22H,2-4,7-8,10-11,13-14,17-18H2,1H3
• InChIKey: JDCIXECTCJCSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: ({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (3-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)(3-isoxazolylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1549525
• LogD (pH = 7.4): 3.2295632
• Log P: 3.2946644
• 摩尔折射率: 117.5208 cm^3
• 极化性: 45.47559 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.92
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7