N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 534483
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCC(COc2cc(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2)O
• InChI: InChI=1S/C25H30N4O4/c1-17-22-8-3-4-9-23(22)28-25(27-17)29-12-10-18(11-13-29)24(31)26-15-19(30)16-33-21-7-5-6-20(14-21)32-2/h3-9,14,18-19,30H,10-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: BMSVEDHXCNWCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.037583
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6471853
• LogD (pH = 7.4): 2.688595
• Log P: 2.68915
• 摩尔折射率: 125.8453 cm^3
• 极化性: 49.40926 Å^3
• 极化表面积: 96.81 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: 2
• Log P: 2.76
• LOG S: -5.53
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7