6-[({1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 525189
• 分子式: C18H27F2N3O2
• 平均质量: 355.4226864
• 单一同位素质量: 355.20713356
• SMILES: C1(CNC2CCN(Cc3cc(cc(c3)F)F)CC2)(O)CNCCOC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NCC2(O)CNCCOC2)cc(c1)F
• InChI: InChI=1S/C18H27F2N3O2/c19-15-7-14(8-16(20)9-15)10-23-4-1-17(2-5-23)22-12-18(24)11-21-3-6-25-13-18/h7-9,17,21-22,24H,1-6,10-13H2
• InChIKey: DGDVUMKRFJFBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[1-(3,5-difluorobenzyl)piperidin-4-yl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.307147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.3330226
• LogD (pH = 7.4): -2.5762691
• Log P: 0.5543345
• 摩尔折射率: 92.8409 cm^3
• 极化性: 36.21681 Å^3
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.56
• LOG S: -1.16
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 5