N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 531352
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CCNC(=O)C2CCN(CC2)c2nc(C)c3c(n2)cc(cc3)C)ccc1OC
• InChI: InChI=1S/C26H32N4O3/c1-17-5-7-21-18(2)28-26(29-22(21)15-17)30-13-10-20(11-14-30)25(31)27-12-9-19-6-8-23(32-3)24(16-19)33-4/h5-8,15-16,20H,9-14H2,1-4H3,(H,27,31)
• InChIKey: WOSMTXLARNSPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.340147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8796453
• LogD (pH = 7.4): 4.041793
• Log P: 4.0443196
• 摩尔折射率: 130.2026 cm^3
• 极化性: 50.55488 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.64
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5