3-[(3R,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 314058
• 分子式: C17H25FN2O4S
• 平均质量: 372.4548032
• 单一同位素质量: 372.15190651
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1cc(ccc1C)F
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C17H25FN2O4S/c1-12-4-6-14(18)10-16(12)25(23,24)20-9-8-15(19(2)3)13(11-20)5-7-17(21)22/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,21,22)/t13-,15+/m1/s1
• InChIKey: LNOHEUQGWAJDOS-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-fluoro-2-methylphenyl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4065676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9759221
• LogD (pH = 7.4): -0.97412014
• Log P: -0.97353214
• 摩尔折射率: 94.0018 cm^3
• 极化性: 36.843487 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -6.18
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5