({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 520180
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(=O)C2CCCCC2)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-27(18-23-25-12-13-26-23)17-19-6-5-9-22(16-19)30-21-10-14-28(15-11-21)24(29)20-7-3-2-4-8-20/h5-6,9,12-13,16,20-21H,2-4,7-8,10-11,14-15,17-18H2,1H3,(H,25,26)
• InChIKey: DSXBTFYATYKRRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6997746
• LogD (pH = 7.4): 2.7212312
• Log P: 2.8033435
• 摩尔折射率: 118.8828 cm^3
• 极化性: 46.30928 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.61
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7