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

• ChemBase编号: 793160
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H32N2O4/c1-16-3-4-18(13-17(16)2)14-21(25)24-8-7-20(23-9-11-28-12-10-23)19(15-24)5-6-22(26)27/h3-4,13,19-20H,5-12,14-15H2,1-2H3,(H,26,27)/t19-,20+/m1/s1
• InChIKey: QMBKJDRMCHFXMU-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0390425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53840375
• LogD (pH = 7.4): -0.69393003
• Log P: -0.5358733
• 摩尔折射率: 108.873 cm^3
• 极化性: 42.125603 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: 2.09
• LOG S: -3.82
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6