3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 515377
• 分子式: C16H24FN3O4S
• 平均质量: 373.4428632
• 单一同位素质量: 373.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(cc1)F)N
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H24FN3O4S/c1-19(2)7-11-5-12(10-21)9-20(8-11)16(22)14-6-13(25(18,23)24)3-4-15(14)17/h3-4,6,11-12,21H,5,7-10H2,1-2H3,(H2,18,23,24)/t11-,12+/m1/s1
• InChIKey: FXNBOKIRPAUPNK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 3-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.831223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8611386
• LogD (pH = 7.4): -2.5629423
• Log P: -1.0505453
• 摩尔折射率: 93.7759 cm^3
• 极化性: 36.213596 Å^3
• 极化表面积: 103.94 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: 2
• Log P: -1.81
• LOG S: -2.59
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5