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

• ChemBase编号: 775724
• 分子式: C26H33N5
• 平均质量: 415.57372
• 单一同位素质量: 415.27359608
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CCC(CC2)c2ccncc2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C26H33N5/c1-18-16-24-20(3)28-26(29-25(24)17-19(18)2)31-14-8-23(9-15-31)30-12-6-22(7-13-30)21-4-10-27-11-5-21/h4-5,10-11,16-17,22-23H,6-9,12-15H2,1-3H3
• InChIKey: NLPXEXLTXJZCJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8882657
• LogD (pH = 7.4): 2.6421585
• Log P: 4.4504285
• 摩尔折射率: 127.9288 cm^3
• 极化性: 49.630985 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 4.5
• LOG S: -6.48
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3