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

• ChemBase编号: 380249
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: C(c1ccc(CN2CC(CCC(=O)NC3CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)16-6-3-15(4-7-16)13-24-11-1-2-14(12-24)5-10-18(25)23-17-8-9-17/h3-4,6-7,14,17H,1-2,5,8-13H2,(H,23,25)
• InChIKey: OVKRQBDOTHZAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7971115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3547787
• LogD (pH = 7.4): 2.0204046
• Log P: 3.4590235
• 摩尔折射率: 91.9855 cm^3
• 极化性: 34.699192 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.51
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6