4-{1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 839151
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H33N3O2/c1-5-23-15(2)14-19(17(23)4)20(24)22-8-6-18(7-9-22)16(3)21-10-12-25-13-11-21/h14,16,18H,5-13H2,1-4H3
• InChIKey: BGAHWKOIQMZACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5763171
• LogD (pH = 7.4): 1.1970928
• Log P: 2.0162106
• 摩尔折射率: 103.3957 cm^3
• 极化性: 39.01933 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4