ethyl 4-[2-(2-phenylethyl)morpholin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 425113
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)OCC)CCC(N2CC(OCC2)CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-2-24-20(23)21-12-10-18(11-13-21)22-14-15-25-19(16-22)9-8-17-6-4-3-5-7-17/h3-7,18-19H,2,8-16H2,1H3
• InChIKey: JHIBNPHNDWLDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2-phenylethyl)morpholin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2-phenylethyl)morpholin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(2-phenylethyl)-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): 0.54110324
• LogD (pH = 7.4): 2.2453918
• Log P: 2.7189386
• 摩尔折射率: 98.7959 cm^3
• 极化性: 38.694942 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.38
• LOG S: -4.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4