N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide

• ChemBase编号: 532503
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(NCC(Oc1ccc(CN(C2CCCCC2)C)cc1)C)c1cc(F)ccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C1CCCCC1)C)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O2/c1-18(16-26-24(28)20-7-6-8-21(25)15-20)29-23-13-11-19(12-14-23)17-27(2)22-9-4-3-5-10-22/h6-8,11-15,18,22H,3-5,9-10,16-17H2,1-2H3,(H,26,28)
• InChIKey: BKZNVURKHQPFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide
• IUPAC传统名: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide
• 别名: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.298187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5475913
• LogD (pH = 7.4): 2.5761943
• Log P: 4.991556
• 摩尔折射率: 114.7774 cm^3
• 极化性: 44.13025 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.37
• LOG S: -5.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8