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

• ChemBase编号: 793293
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(N2CCC(CC2)O)ccnc1CC1Cc2c(OC1)cccc2
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c23-16-6-9-22(10-7-16)19-5-8-20-18(21-19)12-14-11-15-3-1-2-4-17(15)24-13-14/h1-5,8,14,16,23H,6-7,9-13H2
• InChIKey: QMIKZBWGNSSRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(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): 2.0394063
• LogD (pH = 7.4): 2.650014
• Log P: 2.668106
• 摩尔折射率: 94.3392 cm^3
• 极化性: 35.52684 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: 2.33
• LOG S: -3.56
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3