2-methoxy-N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 611068
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c2c(ccc1CN1CC(=CCC1)CNC(=O)COC)cccc2
• Canonical SMILES: COCC(=O)NCC1=CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-24-14-19(23)20-11-15-5-4-10-22(12-15)13-17-9-8-16-6-2-3-7-18(16)21-17/h2-3,5-9H,4,10-14H2,1H3,(H,20,23)
• InChIKey: AVJJFFRWBPEFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[1-(quinolin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.128761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5009978
• LogD (pH = 7.4): 1.0441629
• Log P: 1.2985544
• 摩尔折射率: 94.7158 cm^3
• 极化性: 37.83263 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6