ethyl 4-({[3-(3-fluorophenyl)oxolan-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 823780
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)OCC)CCC(NCC2(c3cc(F)ccc3)COCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O3/c1-2-25-18(23)22-9-6-17(7-10-22)21-13-19(8-11-24-14-19)15-4-3-5-16(20)12-15/h3-5,12,17,21H,2,6-11,13-14H2,1H3
• InChIKey: NDMKHQTWLPIDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[3-(3-fluorophenyl)oxolan-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[3-(3-fluorophenyl)oxolan-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3956215
• LogD (pH = 7.4): -0.71088034
• Log P: 1.8245535
• 摩尔折射率: 94.0359 cm^3
• 极化性: 36.53369 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6