2-{4-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline

• ChemBase编号: 425490
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2CCC(CC2)OCc2ccccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C28H34N4O2/c1-20-8-9-26-25(18-20)21(2)29-28(30-26)32-14-10-23(11-15-32)27(33)31-16-12-24(13-17-31)34-19-22-6-4-3-5-7-22/h3-9,18,23-24H,10-17,19H2,1-2H3
• InChIKey: XXZXPODIQOPUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline
• IUPAC传统名: 2-{4-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline
• 别名: 2-(4-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-piperidinyl)-4,6-dimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2020707
• LogD (pH = 7.4): 4.2551417
• Log P: 4.255863
• 摩尔折射率: 135.8934 cm^3
• 极化性: 52.861595 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: 3.42
• LOG S: -6.84
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5