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

• ChemBase编号: 686057
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C18H27FN2O2/c1-13-11-15(19)6-7-16(13)18(23)21-9-8-17(20(2)3)14(12-21)5-4-10-22/h6-7,11,14,17,22H,4-5,8-10,12H2,1-3H3/t14-,17+/m1/s1
• InChIKey: ICFMXVCXOCSPCC-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(4-fluoro-2-methylbenzoyl)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): -1.5675538
• LogD (pH = 7.4): -0.6054121
• Log P: 1.88595
• 摩尔折射率: 91.1856 cm^3
• 极化性: 34.42217 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5