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

• ChemBase编号: 719538
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C23H25N3O2/c1-16-8-9-22-20(12-16)21(13-17(2)25-22)23(27)26-11-5-7-19(14-26)28-15-18-6-3-4-10-24-18/h3-4,6,8-10,12-13,19H,5,7,11,14-15H2,1-2H3
• InChIKey: KBNAUSWESXCELI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0673156
• LogD (pH = 7.4): 3.080378
• Log P: 3.0805461
• 摩尔折射率: 108.672 cm^3
• 极化性: 43.024414 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.45
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4