1-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 832417
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: C1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O/c18-15-6-2-1-5-14(15)8-7-13-4-3-11-20(12-13)16(21)17(19)9-10-17/h1-2,5-6,13H,3-4,7-12,19H2
• InChIKey: MNFYJUBXDULSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0128383795
• LogD (pH = 7.4): 1.6472291
• Log P: 2.567628
• 摩尔折射率: 80.997 cm^3
• 极化性: 31.44072 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.33
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4