N-cyclopropyl-3-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 341343
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(Oc1ccc(CN2CC(CCC(=O)NC3CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)26-17-8-3-15(4-9-17)13-24-11-1-2-14(12-24)5-10-18(25)23-16-6-7-16/h3-4,8-9,14,16H,1-2,5-7,10-13H2,(H,23,25)
• InChIKey: BJVZUCFMLHKQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-{1-[4-(trifluoromethoxy)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.782265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0078449
• LogD (pH = 7.4): 2.7216222
• Log P: 4.0122867
• 摩尔折射率: 89.0821 cm^3
• 极化性: 35.445866 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: 3.3
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7