2-{3-[2-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4,7-dimethylquinazoline

• ChemBase编号: 535011
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N2C(COC)CCCC2)CCC1
• Canonical SMILES: COCC1CCCCN1C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C23H32N4O2/c1-16-9-10-20-17(2)24-23(25-21(20)13-16)26-11-6-7-18(14-26)22(28)27-12-5-4-8-19(27)15-29-3/h9-10,13,18-19H,4-8,11-12,14-15H2,1-3H3
• InChIKey: LSOXCEFZYHDRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4,7-dimethylquinazoline
• IUPAC传统名: 2-{3-[2-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4,7-dimethylquinazoline
• 别名: 2-(3-{[2-(methoxymethyl)-1-piperidinyl]carbonyl}-1-piperidinyl)-4,7-dimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4268856
• LogD (pH = 7.4): 3.5867844
• Log P: 3.5892694
• 摩尔折射率: 115.507 cm^3
• 极化性: 45.09603 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.49
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3