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

• ChemBase编号: 517357
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)OCC)CCC(N2CC(OCC2)CC2CCCCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c1-2-23-19(22)20-10-8-17(9-11-20)21-12-13-24-18(15-21)14-16-6-4-3-5-7-16/h16-18H,2-15H2,1H3
• InChIKey: JDAWRWNCKORMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(cyclohexylmethyl)morpholin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(cyclohexylmethyl)morpholin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(cyclohexylmethyl)-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): 0.60304254
• LogD (pH = 7.4): 2.2952647
• Log P: 2.7421339
• 摩尔折射率: 95.2503 cm^3
• 极化性: 37.6596 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: 4.08
• LOG S: -4.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3