N-(2-{5-[1-(furan-2-carbonyl)piperidin-2-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)acetamide

• ChemBase编号: 720880
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2occc2)C(C2=CCCN(C2)CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCN1CCC=C(C1)C1CCCCN1C(=O)c1ccco1
• InChI: InChI=1S/C19H27N3O3/c1-15(23)20-9-12-21-10-4-6-16(14-21)17-7-2-3-11-22(17)19(24)18-8-5-13-25-18/h5-6,8,13,17H,2-4,7,9-12,14H2,1H3,(H,20,23)
• InChIKey: HSHIYTQEARMWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[1-(furan-2-carbonyl)piperidin-2-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{3-[1-(furan-2-carbonyl)piperidin-2-yl]-5,6-dihydro-2H-pyridin-1-yl}ethyl)acetamide
• 别名: N-{2-[5-[1-(2-furoyl)piperidin-2-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.501901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6156548
• LogD (pH = 7.4): 0.093620926
• Log P: 0.57916945
• 摩尔折射率: 97.4146 cm^3
• 极化性: 36.865276 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 0.63
• LOG S: -2.25
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5