4,6,7-trimethyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]piperidin-1-yl}quinazoline

• ChemBase编号: 362081
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CCC(CC2)Oc2cnccc2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C26H33N5O/c1-18-15-24-20(3)28-26(29-25(24)16-19(18)2)31-11-6-21(7-12-31)30-13-8-22(9-14-30)32-23-5-4-10-27-17-23/h4-5,10,15-17,21-22H,6-9,11-14H2,1-3H3
• InChIKey: NMRXNBAUZUCDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]piperidin-1-yl}quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]piperidin-1-yl}quinazoline
• 别名: 4-(3-pyridinyloxy)-1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58370334
• LogD (pH = 7.4): 2.4566295
• Log P: 3.8314502
• 摩尔折射率: 129.1274 cm^3
• 极化性: 50.359756 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.89
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4