2-{3-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-4,7-dimethylquinazoline

• ChemBase编号: 343237
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N2C(c3c(OC)cccc3)CCC2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C27H32N4O2/c1-18-12-13-21-19(2)28-27(29-23(21)16-18)30-14-6-8-20(17-30)26(32)31-15-7-10-24(31)22-9-4-5-11-25(22)33-3/h4-5,9,11-13,16,20,24H,6-8,10,14-15,17H2,1-3H3
• InChIKey: IXLLIMGRBARQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.596095
• LogD (pH = 7.4): 4.755993
• Log P: 4.758478
• 摩尔折射率: 130.9383 cm^3
• 极化性: 51.000145 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: 4.83
• LOG S: -6.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3