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

• ChemBase编号: 690558
• 分子式: C25H31F3N2O3
• 平均质量: 464.5204496
• 单一同位素质量: 464.22867752
• SMILES: C(c1c(C(=O)NCCCOc2c(cc(CN3CC(CCC3)C)cc2)OC)cccc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OCCCNC(=O)c1ccccc1C(F)(F)F)CN1CCCC(C1)C
• InChI: InChI=1S/C25H31F3N2O3/c1-18-7-5-13-30(16-18)17-19-10-11-22(23(15-19)32-2)33-14-6-12-29-24(31)20-8-3-4-9-21(20)25(26,27)28/h3-4,8-11,15,18H,5-7,12-14,16-17H2,1-2H3,(H,29,31)
• InChIKey: IWFWZWDXBMSZJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5948871
• LogD (pH = 7.4): 3.2966921
• Log P: 4.6284842
• 摩尔折射率: 123.0439 cm^3
• 极化性: 46.154625 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.18
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8