2-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline

• ChemBase编号: 665719
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCC(CC2)OCc2ccccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-3-35-25-11-12-27-26(18-25)21(2)30-29(31-27)33-15-7-10-23(19-33)28(34)32-16-13-24(14-17-32)36-20-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,23-24H,3,7,10,13-17,19-20H2,1-2H3
• InChIKey: GOWFUPPJYYAYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• IUPAC传统名: 2-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• 别名: 2-(3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-piperidinyl)-6-ethoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0512476
• LogD (pH = 7.4): 4.0968714
• Log P: 4.097486
• 摩尔折射率: 141.91 cm^3
• 极化性: 55.444263 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -7.34
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5