4-fluoro-N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)benzamide

• ChemBase编号: 574125
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2cc(c(cc2)OCCCNC(=O)c2ccc(cc2)F)OC)CC(CCC1)C
• Canonical SMILES: COc1cc(ccc1OCCCNC(=O)c1ccc(cc1)F)CN1CCCC(C1)C
• InChI: InChI=1S/C24H31FN2O3/c1-18-5-3-13-27(16-18)17-19-6-11-22(23(15-19)29-2)30-14-4-12-26-24(28)20-7-9-21(25)10-8-20/h6-11,15,18H,3-5,12-14,16-17H2,1-2H3,(H,26,28)
• InChIKey: HTEWKFHSCMSQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)benzamide
• IUPAC传统名: 4-fluoro-N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)benzamide
• 别名: 4-fluoro-N-(3-{2-methoxy-4-[(3-methyl-1-piperidinyl)methyl]phenoxy}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.76622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8597404
• LogD (pH = 7.4): 2.5615456
• Log P: 3.893338
• 摩尔折射率: 117.2866 cm^3
• 极化性: 44.813366 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8