2,6-dimethyl-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 398727
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C29H30N4O/c1-18-7-5-8-22(13-18)26-16-30-21(4)32-28(26)23-9-6-12-33(17-23)29(34)25-15-20(3)31-27-11-10-19(2)14-24(25)27/h5,7-8,10-11,13-16,23H,6,9,12,17H2,1-4H3
• InChIKey: GTAXKIBDLXJIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,6-dimethyl-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}quinoline
• 别名: 2,6-dimethyl-4-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-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): 5.374534
• LogD (pH = 7.4): 5.3797274
• Log P: 5.379794
• 摩尔折射率: 136.1836 cm^3
• 极化性: 54.16322 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -7.73
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3