2-{5-[1-(2-phenylacetyl)piperidin-2-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase编号: 772617
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)Cc2ccccc2)C(C2=CCCN(C2)CC(=O)N)CCCC1
• Canonical SMILES: NC(=O)CN1CCC=C(C1)C1CCCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c21-19(24)15-22-11-6-9-17(14-22)18-10-4-5-12-23(18)20(25)13-16-7-2-1-3-8-16/h1-3,7-9,18H,4-6,10-15H2,(H2,21,24)
• InChIKey: JAHJGHIQYZQGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.200787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28056434
• LogD (pH = 7.4): 1.0250738
• Log P: 1.1482661
• 摩尔折射率: 99.5883 cm^3
• 极化性: 38.352917 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.26
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5