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

• ChemBase编号: 426330
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N2CCC(CC2)OCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C28H34N4O2/c1-20-10-11-25-21(2)29-28(30-26(25)17-20)32-14-6-9-23(18-32)27(33)31-15-12-24(13-16-31)34-19-22-7-4-3-5-8-22/h3-5,7-8,10-11,17,23-24H,6,9,12-16,18-19H2,1-2H3
• InChIKey: XKPMWNJLNDCQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-4,7-dimethylquinazoline
• IUPAC传统名: 2-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-4,7-dimethylquinazoline
• 别名: 2-(3-{[4-(benzyloxy)-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): 4.2493877
• LogD (pH = 7.4): 4.409286
• Log P: 4.411771
• 摩尔折射率: 135.7394 cm^3
• 极化性: 52.86064 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -6.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5