7-methanesulfonyl-2-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}-4-methylquinazoline

• ChemBase编号: 715312
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2C(c3c(OC)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1C1CCCN1C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C26H32N4O3S/c1-18-21-11-10-20(34(3,31)32)17-23(21)28-26(27-18)29-15-12-19(13-16-29)30-14-6-8-24(30)22-7-4-5-9-25(22)33-2/h4-5,7,9-11,17,19,24H,6,8,12-16H2,1-3H3
• InChIKey: IWLMLRIBOFTNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-2-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 7-methanesulfonyl-2-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}-4-methylquinazoline
• 别名: 2-{4-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-1-piperidinyl}-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.007622689
• LogD (pH = 7.4): 1.5337744
• Log P: 3.2427437
• 摩尔折射率: 135.5083 cm^3
• 极化性: 53.68715 Å^3
• 极化表面积: 75.63 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: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.04
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3