N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 492474
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(N2CCC(NCC3c4c(CCO3)cccc4)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-5-18-14-23-16-25-22(18)26-11-8-19(9-12-26)24-15-21-20-7-4-3-6-17(20)10-13-27-21/h3-4,6-7,14,16,19,21,24H,2,5,8-13,15H2,1H3
• InChIKey: LQUHFDXFCYUTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Log P: 3.575707
• 摩尔折射率: 110.4999 cm^3
• 极化性: 41.972958 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27347583
• LogD (pH = 7.4): 1.5525873

Provided by Chembridge

• Log P: 3.27
• LOG S: -3.66
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1