[(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 318065
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C19H27FN2O2/c1-14-9-17(20)5-6-18(14)19(24)22-11-15(16(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,9,15-16,23H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: VZVCGTLHGXAROF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4981668
• LogD (pH = 7.4): -0.07899192
• Log P: 1.8319736
• 摩尔折射率: 94.2002 cm^3
• 极化性: 35.53741 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.34
• LOG S: -2.78
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4