4-{2-[5-(1-cyclopropanecarbonylpiperidin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}morpholine

• ChemBase编号: 443546
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)C2CC2)C(C2=CCCN(C2)CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1C1=CCCN(C1)CCN1CCOCC1)C1CC1
• InChI: InChI=1S/C20H33N3O2/c24-20(17-6-7-17)23-9-2-1-5-19(23)18-4-3-8-22(16-18)11-10-21-12-14-25-15-13-21/h4,17,19H,1-3,5-16H2
• InChIKey: DPGAPYKGNGICLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(1-cyclopropanecarbonylpiperidin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[3-(1-cyclopropanecarbonylpiperidin-2-yl)-5,6-dihydro-2H-pyridin-1-yl]ethyl}morpholine
• 别名: 4-{2-[5-[1-(cyclopropylcarbonyl)piperidin-2-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8513803
• LogD (pH = 7.4): -0.14812778
• Log P: 1.2228259
• 摩尔折射率: 101.4524 cm^3
• 极化性: 39.362053 Å^3
• 极化表面积: 36.02 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: -0.07
• LOG S: -2.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5