N-{[1-(quinolin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide

• ChemBase编号: 600580
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1c2c(ccc1CN1CC=C(CNC(=O)C)CC1)cccc2
• Canonical SMILES: CC(=O)NCC1=CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N3O/c1-14(22)19-12-15-8-10-21(11-9-15)13-17-7-6-16-4-2-3-5-18(16)20-17/h2-8H,9-13H2,1H3,(H,19,22)
• InChIKey: OPGASQGKJCSSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(quinolin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}acetamide
• 别名: N-{[1-(quinolin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.75394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37388307
• LogD (pH = 7.4): 1.1960084
• Log P: 1.472676
• 摩尔折射率: 88.2624 cm^3
• 极化性: 35.327362 Å^3
• 极化表面积: 45.23 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: 0.99
• LOG S: -2.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4