1-{1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 316824
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(N2C(C(=O)N3CCC(C(Cc4ccccc4)O)CC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)C1CCCN1c1nc(C)c2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-19-22-10-5-6-11-23(22)29-27(28-19)31-15-7-12-24(31)26(33)30-16-13-21(14-17-30)25(32)18-20-8-3-2-4-9-20/h2-6,8-11,21,24-25,32H,7,12-18H2,1H3
• InChIKey: CJIDCAXVMAMRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[1-(4-methyl-2-quinazolinyl)prolyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8994238
• LogD (pH = 7.4): 3.9305587
• Log P: 3.930971
• 摩尔折射率: 130.3332 cm^3
• 极化性: 50.948067 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 3.69
• LOG S: -6.8
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5