3-[(3R,4S)-4-(dimethylamino)-1-[(2,3,4-trifluorophenyl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 829541
• 分子式: C17H25F3N2O
• 平均质量: 330.3884096
• 单一同位素质量: 330.19189809
• SMILES: c1(c(c(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)ccc1F)F)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H25F3N2O/c1-21(2)15-7-8-22(10-12(15)4-3-9-23)11-13-5-6-14(18)17(20)16(13)19/h5-6,12,15,23H,3-4,7-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: FCEYBDXUJFNFCO-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2,3,4-trifluorophenyl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2,3,4-trifluorophenyl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2,3,4-trifluorobenzyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5240883
• LogD (pH = 7.4): -0.5377822
• Log P: 2.3013368
• 摩尔折射率: 86.2481 cm^3
• 极化性: 32.57139 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6