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

• ChemBase编号: 771097
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2O4/c22-18-3-1-2-16(14-18)4-6-20(25)24-9-8-19(23-10-12-28-13-11-23)17(15-24)5-7-21(26)27/h1-3,14,17,19H,4-13,15H2,(H,26,27)/t17-,19+/m1/s1
• InChIKey: DOTGCANVKWUPHU-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(3-fluorophenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(3-fluorophenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[3-(3-fluorophenyl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0995893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9699309
• LogD (pH = 7.4): -1.1243039
• Log P: -0.9661373
• 摩尔折射率: 103.608 cm^3
• 极化性: 40.143055 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7