3-[(3R,4S)-1-(benzenesulfonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 618734
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H26N2O5S/c21-18(22)7-6-15-14-20(26(23,24)16-4-2-1-3-5-16)9-8-17(15)19-10-12-25-13-11-19/h1-5,15,17H,6-14H2,(H,21,22)/t15-,17+/m1/s1
• InChIKey: ARKRFQWECCUEKJ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(benzenesulfonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(benzenesulfonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(phenylsulfonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4796777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7718966
• LogD (pH = 7.4): -2.2092144
• Log P: -1.7702274
• 摩尔折射率: 97.8187 cm^3
• 极化性: 39.028706 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.16
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5