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

• ChemBase编号: 397406
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H32N4O4/c1-17-21-9-8-20(32-2)15-22(21)29-26(28-17)30-13-5-6-19(16-30)25(31)27-12-11-18-7-10-23(33-3)24(14-18)34-4/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,27,31)
• InChIKey: RLGPENAPXRMLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.348351
• LogD (pH = 7.4): 3.526304
• Log P: 3.5291348
• 摩尔折射率: 131.4706 cm^3
• 极化性: 51.303368 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.95
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5