2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline

• ChemBase编号: 439088
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2C(c3c(OC)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C27H32N4O2/c1-18-10-11-23-22(17-18)19(2)28-27(29-23)30-15-12-20(13-16-30)26(32)31-14-6-8-24(31)21-7-4-5-9-25(21)33-3/h4-5,7,9-11,17,20,24H,6,8,12-16H2,1-3H3
• InChIKey: LMSSBQAPZKHTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline
• IUPAC传统名: 2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline
• 别名: 2-(4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-4,6-dimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.548778
• LogD (pH = 7.4): 4.601849
• Log P: 4.6025705
• 摩尔折射率: 131.0923 cm^3
• 极化性: 51.0011 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: 3.75
• LOG S: -6.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3