1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 649518
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: C1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)15-6-2-1-5-14(15)8-7-13-4-3-11-24(12-13)17(26)18(9-10-18)16(23)25/h1-2,5-6,13H,3-4,7-12H2,(H2,23,25)
• InChIKey: KDPZMQKAQXSHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.971545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.253753
• LogD (pH = 7.4): 3.253753
• Log P: 3.253753
• 摩尔折射率: 91.5832 cm^3
• 极化性: 34.40838 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.68
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5