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

• ChemBase编号: 408138
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: C1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)15-5-1-3-13(11-15)6-7-14-4-2-10-24(12-14)17(26)18(8-9-18)16(23)25/h1,3,5,11,14H,2,4,6-10,12H2,(H2,23,25)
• InChIKey: LSAVOSJXHNXNPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.02994
• 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: 34.407597 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: -4.14
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5