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

• ChemBase编号: 483274
• 分子式: C20H30F2N2O3
• 平均质量: 384.4606064
• 单一同位素质量: 384.22244927
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C20H30F2N2O3/c1-26-19-5-4-17(21)20(22)16(19)14-23-7-6-18(15(13-23)3-2-10-25)24-8-11-27-12-9-24/h4-5,15,18,25H,2-3,6-14H2,1H3/t15-,18+/m1/s1
• InChIKey: AZUDWFQMTBXYAA-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-4-morpholin-4-ylpiperidin-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): -1.3725207
• LogD (pH = 7.4): 0.8003842
• Log P: 1.7824632
• 摩尔折射率: 101.5694 cm^3
• 极化性: 39.0605 Å^3
• 极化表面积: 45.17 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: 1.3
• LOG S: -2.1
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7