1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 377212
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N(Cc2ccc(cc2)C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C25H30N4O2/c1-17-5-7-19(8-6-17)16-28(3)24(30)20-11-13-29(14-12-20)25-26-18(2)22-10-9-21(31-4)15-23(22)27-25/h5-10,15,20H,11-14,16H2,1-4H3
• InChIKey: AKMYSWSJJMIJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-methyl-N-(4-methylbenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9537256
• LogD (pH = 7.4): 4.134127
• Log P: 4.137006
• 摩尔折射率: 123.8811 cm^3
• 极化性: 48.045715 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4