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

• ChemBase编号: 698218
• 分子式: C18H29FN2O
• 平均质量: 308.4340632
• 单一同位素质量: 308.22639178
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1c(cc(cc1)C)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc(cc1F)C
• InChI: InChI=1S/C18H29FN2O/c1-14-6-7-15(17(19)11-14)12-21-9-8-18(20(2)3)16(13-21)5-4-10-22/h6-7,11,16,18,22H,4-5,8-10,12-13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: FTXBXTKACCCUQG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-4-methylphenyl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-4-methylphenyl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-fluoro-4-methylbenzyl)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): -2.206474
• LogD (pH = 7.4): -0.39600408
• Log P: 2.5293543
• 摩尔折射率: 90.8565 cm^3
• 极化性: 34.938694 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: 2.15
• LOG S: -2.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6