1-{2-[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 704187
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(C2=CCCN(C2)Cc2nc3c(cc2)cccc3)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C1=CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-17(26)25-14-5-4-10-22(25)19-8-6-13-24(15-19)16-20-12-11-18-7-2-3-9-21(18)23-20/h2-3,7-9,11-12,22H,4-6,10,13-16H2,1H3
• InChIKey: ZLWPABYLMGWGIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5579015
• LogD (pH = 7.4): 2.2181535
• Log P: 2.6064854
• 摩尔折射率: 104.9713 cm^3
• 极化性: 41.973057 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3