2-methoxy-1-{4-[1-(pent-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 609890
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)COC)CCC(C2=CCN(CC2)CC#CCC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C1=CCN(CC1)CC#CCC
• InChI: InChI=1S/C18H28N2O2/c1-3-4-5-10-19-11-6-16(7-12-19)17-8-13-20(14-9-17)18(21)15-22-2/h6,17H,3,7-15H2,1-2H3
• InChIKey: FTABWVTVQNLOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[1-(pent-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[1-(pent-2-yn-1-yl)-3,6-dihydro-2H-pyridin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(methoxyacetyl)piperidin-4-yl]-1-pent-2-yn-1-yl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 19.83683
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8133595
• LogD (pH = 7.4): 0.9457737
• Log P: 1.6144288
• 摩尔折射率: 91.4558 cm^3
• 极化性: 34.511906 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6