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

• ChemBase编号: 640380
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)OCC)CCC(NCC2(c3cc(F)ccc3)CCOCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O3/c1-2-26-19(24)23-10-6-18(7-11-23)22-15-20(8-12-25-13-9-20)16-4-3-5-17(21)14-16/h3-5,14,18,22H,2,6-13,15H2,1H3
• InChIKey: HTMOVHRRPVWQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.114772
• LogD (pH = 7.4): -0.5718937
• Log P: 2.1132147
• 摩尔折射率: 98.7909 cm^3
• 极化性: 38.370056 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: 2.27
• LOG S: -2.79
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6