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

• ChemBase编号: 512327
• 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)N1CCC(C(=O)N2CC(OCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-3-35-24-11-12-27-26(18-24)21(2)30-29(31-27)32-16-13-23(14-17-32)28(34)33-15-7-10-25(19-33)36-20-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,23,25H,3,7,10,13-17,19-20H2,1-2H3
• InChIKey: QZQJHBDLOOKKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• 别名: 2-(4-{[3-(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): 4.3519983
• LogD (pH = 7.4): 4.3983564
• Log P: 4.3989816
• 摩尔折射率: 141.8432 cm^3
• 极化性: 55.44427 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: 4.97
• LOG S: -6.76
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5