3-[(3R,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 651619
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(=O)Cc2cc(Cl)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)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O4/c21-17-3-1-2-15(12-17)13-19(24)23-7-6-18(22-8-10-27-11-9-22)16(14-23)4-5-20(25)26/h1-3,12,16,18H,4-11,13-14H2,(H,25,26)/t16-,18+/m1/s1
• InChIKey: CKUAQXLHBQVKLA-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(3-chlorophenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9574041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9707069
• LogD (pH = 7.4): -1.1275109
• Log P: -0.96962327
• 摩尔折射率: 103.5954 cm^3
• 极化性: 40.498806 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.77
• LOG S: -3.59
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6