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

• ChemBase编号: 447550
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)c(ccs1)N
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)C(=O)c1sccc1N
• InChI: InChI=1S/C18H21FN2OS/c19-15-6-2-1-5-14(15)8-7-13-4-3-10-21(12-13)18(22)17-16(20)9-11-23-17/h1-2,5-6,9,11,13H,3-4,7-8,10,12,20H2
• InChIKey: NHBSUMYRPRLTER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3861756
• LogD (pH = 7.4): 4.3861756
• Log P: 4.3861756
• 摩尔折射率: 92.6471 cm^3
• 极化性: 34.304996 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: 1
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.07
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4