3-({[(2-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 825385
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: c1(CN(CC2(O)CNCCC2)CCc2ccc(cc2)OC)c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN(CC1(O)CCCNC1)Cc1ccccc1F
• InChI: InChI=1S/C22H29FN2O2/c1-27-20-9-7-18(8-10-20)11-14-25(15-19-5-2-3-6-21(19)23)17-22(26)12-4-13-24-16-22/h2-3,5-10,24,26H,4,11-17H2,1H3
• InChIKey: GBAAJVBJVRQWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[(2-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amino}methyl)piperidin-3-ol
• 别名: 3-({(2-fluorobenzyl)[2-(4-methoxyphenyl)ethyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.049878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7286999
• LogD (pH = 7.4): 0.61108875
• Log P: 3.2476354
• 摩尔折射率: 106.7654 cm^3
• 极化性: 41.525574 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 3.49
• LOG S: -3.89
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8