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

• ChemBase编号: 548333
• 分子式: C27H31ClN4O2
• 平均质量: 479.01364
• 单一同位素质量: 478.21355393
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2CC(c3cc(Cl)ccc3)CC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H31ClN4O2/c1-3-34-23-7-8-25-24(16-23)18(2)29-27(30-25)31-12-9-19(10-13-31)26(33)32-14-11-21(17-32)20-5-4-6-22(28)15-20/h4-8,15-16,19,21H,3,9-14,17H2,1-2H3
• InChIKey: OPZIZVQTMZVGOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7175555
• LogD (pH = 7.4): 4.763913
• Log P: 4.7645383
• 摩尔折射率: 135.8883 cm^3
• 极化性: 52.925877 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: 4.96
• LOG S: -8.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3