ethyl 4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}piperidine-1-carboxylate

• ChemBase编号: 757052
• 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(N2CC(OCC2)Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-2-24-19(23)21-9-7-17(8-10-21)22-11-12-25-18(14-22)13-15-3-5-16(20)6-4-15/h3-6,17-18H,2,7-14H2,1H3
• InChIKey: KICRCDGDRWPYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[2-(4-fluorobenzyl)-4-morpholinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50601244
• LogD (pH = 7.4): 2.1076028
• Log P: 2.4170718
• 摩尔折射率: 94.4113 cm^3
• 极化性: 36.535984 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3