2-{4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline

• ChemBase编号: 779385
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N2CC(c3c(Cl)cccc3)CC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O2/c1-17-21-8-7-20(33-2)15-24(21)29-26(28-17)30-12-9-18(10-13-30)25(32)31-14-11-19(16-31)22-5-3-4-6-23(22)27/h3-8,15,18-19H,9-14,16H2,1-2H3
• InChIKey: IVVIPKVIFZUSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• 别名: 2-(4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-7-methoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2244496
• LogD (pH = 7.4): 4.404852
• Log P: 4.4077306
• 摩尔折射率: 131.1397 cm^3
• 极化性: 51.08554 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.77
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3