N-[1-(3-hydroxyadamantan-1-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 730651
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)NC(C23CC4(CC(C2)CC(C3)C4)O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C28H38N4O3/c1-17-23-5-4-22(35-3)11-24(23)31-26(29-17)32-8-6-21(7-9-32)25(33)30-18(2)27-12-19-10-20(13-27)15-28(34,14-19)16-27/h4-5,11,18-21,34H,6-10,12-16H2,1-3H3,(H,30,33)
• InChIKey: HBYSFKBCHZLCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.661931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0194118
• LogD (pH = 7.4): 3.199814
• Log P: 3.2026927
• 摩尔折射率: 135.616 cm^3
• 极化性: 53.523415 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.61
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4