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

• ChemBase编号: 314594
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CC(OCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C27H32N4O2/c1-20-24-11-5-6-12-25(24)29-27(28-20)30-16-13-22(14-17-30)26(32)31-15-7-10-23(18-31)33-19-21-8-3-2-4-9-21/h2-6,8-9,11-12,22-23H,7,10,13-19H2,1H3
• InChIKey: HQEXGFAWYUJPNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1578794
• LogD (pH = 7.4): 4.19929
• Log P: 4.199845
• 摩尔折射率: 130.6314 cm^3
• 极化性: 51.097115 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: 4.05
• LOG S: -6.29
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5