N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 329546
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N(CCOc2ccc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C25H30N4O2/c1-18-8-10-21(11-9-18)31-17-16-28(3)24(30)20-12-14-29(15-13-20)25-26-19(2)22-6-4-5-7-23(22)27-25/h4-11,20H,12-17H2,1-3H3
• InChIKey: CPBXYVJSGNLODL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.172289
• LogD (pH = 7.4): 4.213699
• Log P: 4.214254
• 摩尔折射率: 123.3575 cm^3
• 极化性: 48.052162 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6