2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase编号: 415831
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1ccc(CN2CCC(CC2)(F)F)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCCC2)c1ccc(cc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C21H25F2N3O/c22-21(23)10-12-26(13-11-21)14-15-6-8-16(9-7-15)19-24-18-5-3-1-2-4-17(18)20(27)25-19/h6-9H,1-5,10-14H2,(H,24,25,27)
• InChIKey: YLJGKKGINUENBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.054554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.475486
• LogD (pH = 7.4): 3.2257228
• Log P: 3.584922
• 摩尔折射率: 102.2655 cm^3
• 极化性: 38.3722 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3