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

• ChemBase编号: 769972
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCCC(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN2O2/c1-23(2)15-19-10-11-20(26-19)21(25)24-12-4-6-17(14-24)9-8-16-5-3-7-18(22)13-16/h3,5,7,10-11,13,17H,4,6,8-9,12,14-15H2,1-2H3
• InChIKey: FWHNQXCWNFKBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methyl]dimethylamine
• 别名: 1-[5-({3-[2-(3-fluorophenyl)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): 1.521425
• LogD (pH = 7.4): 3.18316
• Log P: 3.573865
• 摩尔折射率: 101.8679 cm^3
• 极化性: 38.41796 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: 3.42
• LOG S: -3.67
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5