2,6,8-trimethyl-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]quinoline

• ChemBase编号: 652643
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CCC(CC2)Oc2cnccc2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H25N3O2/c1-15-11-16(2)22-20(12-15)21(13-17(3)25-22)23(27)26-9-6-18(7-10-26)28-19-5-4-8-24-14-19/h4-5,8,11-14,18H,6-7,9-10H2,1-3H3
• InChIKey: BXQUHRORSNYQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]quinoline
• 别名: 2,6,8-trimethyl-4-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9483101
• LogD (pH = 7.4): 3.0206325
• Log P: 3.0216446
• 摩尔折射率: 109.3523 cm^3
• 极化性: 42.935234 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3