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

• ChemBase编号: 540530
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: C1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H23FN2O2/c19-15-5-1-3-13(11-15)6-7-14-4-2-10-21(12-14)17(23)18(8-9-18)16(20)22/h1,3,5,11,14H,2,4,6-10,12H2,(H2,20,22)
• InChIKey: LZWCXYVNDWYFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.0043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5186064
• LogD (pH = 7.4): 2.5186064
• Log P: 2.5186064
• 摩尔折射率: 85.8259 cm^3
• 极化性: 32.99161 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.03
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5