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

• ChemBase编号: 453844
• 分子式: C22H35FN2O2
• 平均质量: 378.5239032
• 单一同位素质量: 378.26825659
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCC(CC1)F
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCC(CC1)F
• InChI: InChI=1S/C22H35FN2O2/c1-24(20-7-3-2-4-8-20)16-21(26)17-27-22-9-5-6-18(14-22)15-25-12-10-19(23)11-13-25/h5-6,9,14,19-21,26H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: IQJLGRIRSUDJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.040298
• LogD (pH = 7.4): -0.17450653
• Log P: 3.1537027
• 摩尔折射率: 108.0919 cm^3
• 极化性: 42.358543 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: 3.33
• LOG S: -3.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8