3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 839668
• 分子式: C21H33F2N3O2
• 平均质量: 397.5024264
• 单一同位素质量: 397.25408375
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C21H33F2N3O2/c1-24-9-11-26(12-10-24)19-7-8-25(14-16(19)4-3-13-27)15-17-20(28-2)6-5-18(22)21(17)23/h5-6,16,19,27H,3-4,7-15H2,1-2H3/t16-,19+/m1/s1
• InChIKey: SPUQIBDIPFCJCC-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5721009
• LogD (pH = 7.4): 0.13812691
• Log P: 1.8480831
• 摩尔折射率: 108.545 cm^3
• 极化性: 41.698425 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.96
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7