1-(azepan-1-yl)-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 661599
• 分子式: C21H32F2N2O2
• 平均质量: 382.4877864
• 单一同位素质量: 382.24318471
• SMILES: C1(CCN(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CC1)(F)F
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C21H32F2N2O2/c22-21(23)8-12-25(13-9-21)15-18-6-5-7-20(14-18)27-17-19(26)16-24-10-3-1-2-4-11-24/h5-7,14,19,26H,1-4,8-13,15-17H2
• InChIKey: XCTRUBWVFDCDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-azepan-1-yl-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0577867
• LogD (pH = 7.4): 1.1074026
• Log P: 3.5099397
• 摩尔折射率: 103.3911 cm^3
• 极化性: 40.235752 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.55
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7