2,6-dimethyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 685746
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C22H26N4O/c1-15-4-5-21-19(10-15)20(11-17(3)24-21)22(27)25-8-6-18(7-9-25)14-26-13-16(2)12-23-26/h4-5,10-13,18H,6-9,14H2,1-3H3
• InChIKey: UEOIAOQRPODOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,6-dimethyl-4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 2,6-dimethyl-4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-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): 3.28018
• LogD (pH = 7.4): 3.2853825
• Log P: 3.285449
• 摩尔折射率: 118.7674 cm^3
• 极化性: 41.725967 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3