1-{1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 410010
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O2/c1-20-8-9-26-25(18-20)21(2)30-29(31-26)33-16-12-24(13-17-33)28(35)32-14-10-23(11-15-32)27(34)19-22-6-4-3-5-7-22/h3-9,18,23-24,27,34H,10-17,19H2,1-2H3
• InChIKey: VPIZEADIGAMWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-(1-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.367973
• LogD (pH = 7.4): 4.4210443
• Log P: 4.421766
• 摩尔折射率: 140.3854 cm^3
• 极化性: 54.557255 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: 3.24
• LOG S: -7.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5