2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 356971
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(cc(nc1C)C1CCN(CC2Cc3c(OCC2)cccc3)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-15-22-19(13-21(25)23-15)17-6-9-24(10-7-17)14-16-8-11-26-20-5-3-2-4-18(20)12-16/h2-5,13,16-17H,6-12,14H2,1H3,(H,22,23,25)
• InChIKey: GCVMKUGSNXYEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.715827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16955863
• LogD (pH = 7.4): 1.5383208
• Log P: 3.663837
• 摩尔折射率: 103.1307 cm^3
• 极化性: 39.50977 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.58
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3