1-(7-methoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 369811
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCC2CCOCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C22H30N4O3/c1-15-19-6-5-18(28-2)12-20(19)25-22(24-15)26-9-3-4-17(14-26)21(27)23-13-16-7-10-29-11-8-16/h5-6,12,16-17H,3-4,7-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: SYTQVASBSONCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.337792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0723457
• LogD (pH = 7.4): 2.250299
• Log P: 2.2531297
• 摩尔折射率: 112.4701 cm^3
• 极化性: 44.00344 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4