2-(4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-[4-(2-hydroxyethyl)piperidin-1-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 378474
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: N1(C[C@H](N2CCC(CC2)CCO)[C@H](C1)O)C(=O)COc1ccc(F)cc1
• Canonical SMILES: OCCC1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O4/c20-15-1-3-16(4-2-15)26-13-19(25)22-11-17(18(24)12-22)21-8-5-14(6-9-21)7-10-23/h1-4,14,17-18,23-24H,5-13H2/t17-,18-/m0/s1
• InChIKey: JAAPDZFMSUAINP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-[4-(2-hydroxyethyl)piperidin-1-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-[4-(2-hydroxyethyl)piperidin-1-yl]pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(4-fluorophenoxy)acetyl]-4-[4-(2-hydroxyethyl)-1-piperidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.163868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1258097
• LogD (pH = 7.4): -0.35174087
• Log P: 0.4984963
• 摩尔折射率: 95.3409 cm^3
• 极化性: 37.18119 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.32
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6