2-{4-[1-(3-methylbenzoyl)piperidin-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase编号: 513267
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CCC(C2=CCN(CC(=O)N)CC2)CC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)CN1CCC(=CC1)C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-15-3-2-4-18(13-15)20(25)23-11-7-17(8-12-23)16-5-9-22(10-6-16)14-19(21)24/h2-5,13,17H,6-12,14H2,1H3,(H2,21,24)
• InChIKey: RUJWMCYLYHQTKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.433973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28170815
• LogD (pH = 7.4): 1.1436517
• Log P: 1.318105
• 摩尔折射率: 100.9389 cm^3
• 极化性: 38.05821 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4