2,6-dimethyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 857356
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H23N3O/c1-15-8-9-20-18(12-15)19(13-16(2)24-20)22(26)25-11-4-3-7-21(25)17-6-5-10-23-14-17/h5-6,8-10,12-14,21H,3-4,7,11H2,1-2H3
• InChIKey: OFWDQPXVWFAFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.417074
• LogD (pH = 7.4): 3.4896026
• Log P: 3.4906182
• 摩尔折射率: 102.7517 cm^3
• 极化性: 40.51271 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.58
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2