(1r,4r)-4-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}cyclohexan-1-ol

• ChemBase编号: 654750
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(N[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H30N4O/c1-14-3-8-20-19(13-14)15(2)22-21(24-20)25-11-9-17(10-12-25)23-16-4-6-18(26)7-5-16/h3,8,13,16-18,23,26H,4-7,9-12H2,1-2H3/t16-,18-
• InChIKey: MHRSWEAZUCZSPX-SAABIXHNSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}cyclohexan-1-ol
• 别名: trans-4-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37412876
• LogD (pH = 7.4): 0.08263777
• Log P: 2.9129941
• 摩尔折射率: 105.6479 cm^3
• 极化性: 41.679268 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.89
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3