[(5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]dimethylamine

• ChemBase编号: 593547
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H26F2N2O2/c1-24(2)14-17-8-10-20(27-17)21(26)25-11-3-4-16(13-25)6-5-15-7-9-18(22)19(23)12-15/h7-10,12,16H,3-6,11,13-14H2,1-2H3
• InChIKey: TVMQDLYZTMIKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]dimethylamine
• 别名: 1-[5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-furyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.664127
• LogD (pH = 7.4): 3.325862
• Log P: 3.7165668
• 摩尔折射率: 102.0843 cm^3
• 极化性: 38.119232 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.97
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5