N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 431977
• 分子式: C28H31FN2O2
• 平均质量: 446.5563432
• 单一同位素质量: 446.23695646
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C28H31FN2O2/c29-26-11-9-22(10-12-26)15-18-33-27-8-4-5-24(19-27)21-31(20-23-13-16-30-17-14-23)28(32)25-6-2-1-3-7-25/h4-5,8-14,16-17,19,25H,1-3,6-7,15,18,20-21H2
• InChIKey: IABXOXLRRDSLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.650404
• LogD (pH = 7.4): 5.758385
• Log P: 5.760005
• 摩尔折射率: 128.577 cm^3
• 极化性: 49.595337 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9