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

• ChemBase编号: 692506
• 分子式: C19H26ClN3O4
• 平均质量: 395.88044
• 单一同位素质量: 395.16118401
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)Nc1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O4/c20-15-2-1-3-16(12-15)21-19(26)23-7-6-17(22-8-10-27-11-9-22)14(13-23)4-5-18(24)25/h1-3,12,14,17H,4-11,13H2,(H,21,26)(H,24,25)/t14-,17+/m1/s1
• InChIKey: JRLPYCAYRUKSOS-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8447027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9057112
• LogD (pH = 7.4): -1.0716511
• Log P: -0.9065837
• 摩尔折射率: 104.0053 cm^3
• 极化性: 39.812183 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.5
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5