1-(2-{1-[(4-methoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 497018
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(C2=CCCN(C2)Cc2ccc(cc2)OC)CCCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC=C(C1)C1CCCCN1C(=O)C
• InChI: InChI=1S/C20H28N2O2/c1-16(23)22-13-4-3-7-20(22)18-6-5-12-21(15-18)14-17-8-10-19(24-2)11-9-17/h6,8-11,20H,3-5,7,12-15H2,1-2H3
• InChIKey: PRQPRVMXHIWJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(4-methoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{1-[(4-methoxyphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-(4-methoxybenzyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45181102
• LogD (pH = 7.4): 1.3221196
• Log P: 2.2096875
• 摩尔折射率: 98.0354 cm^3
• 极化性: 37.8249 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4