N-cyclopropyl-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide

• ChemBase编号: 654670
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: C(c1cc(CCC2CN(CC(=O)NC3CC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)16-5-1-3-14(11-16)6-7-15-4-2-10-24(12-15)13-18(25)23-17-8-9-17/h1,3,5,11,15,17H,2,4,6-10,12-13H2,(H,23,25)
• InChIKey: WHYTXRMTYPSTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide
• 别名: N-cyclopropyl-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5762615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0256056
• LogD (pH = 7.4): 2.7997367
• Log P: 3.6665795
• 摩尔折射率: 91.8871 cm^3
• 极化性: 34.629852 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: 4.11
• LOG S: -5.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7