1-[6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 775043
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(N2CCC(CC2)O)cc(ncn1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c23-17-5-7-22(8-6-17)19-11-16(20-13-21-19)10-14-9-15-3-1-2-4-18(15)24-12-14/h1-4,11,13-14,17,23H,5-10,12H2
• InChIKey: IJDURNZRVAXQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-(3,4-dihydro-2H-chromen-3-ylmethyl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8167361
• LogD (pH = 7.4): 2.2060902
• Log P: 2.2143438
• 摩尔折射率: 94.3063 cm^3
• 极化性: 35.525322 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3