N-(4-fluoro-3-methylphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 667524
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(Nc1cc(c(cc1)F)C)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H21FN2O2/c1-13-10-16(6-7-18(13)20)21-19(24)15-4-2-14(3-5-15)11-22-9-8-17(23)12-22/h2-7,10,17,23H,8-9,11-12H2,1H3,(H,21,24)/t17-/m0/s1
• InChIKey: LOROTQPAGFQTOD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-(4-fluoro-3-methylphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.976664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.058938213
• LogD (pH = 7.4): 1.8129005
• Log P: 2.9207506
• 摩尔折射率: 94.2507 cm^3
• 极化性: 34.97697 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4