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

• ChemBase编号: 728860
• 分子式: C22H34F2N2O2
• 平均质量: 396.5143664
• 单一同位素质量: 396.25883478
• SMILES: C1(CCN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CC1)(F)F
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C22H34F2N2O2/c1-25(19-7-3-2-4-8-19)16-20(27)17-28-21-9-5-6-18(14-21)15-26-12-10-22(23,24)11-13-26/h5-6,9,14,19-20,27H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: AEFWPCVLDDHPGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6852896
• LogD (pH = 7.4): 1.1407353
• Log P: 4.0142756
• 摩尔折射率: 107.6623 cm^3
• 极化性: 42.071346 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8