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

• ChemBase编号: 764494
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: C1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)(CC1)N
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C17H23FN2O/c18-15-5-1-3-13(11-15)6-7-14-4-2-10-20(12-14)16(21)17(19)8-9-17/h1,3,5,11,14H,2,4,6-10,12,19H2
• InChIKey: ZHMVAMDGNZXJRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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

JChem

• 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: 31.439352 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
• 质子受体: 2