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

• ChemBase编号: 778790
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)C(c2ccccc2)(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)C(c1ccccc1)(C)C
• InChI: InChI=1S/C22H32N2O4/c1-22(2,18-6-4-3-5-7-18)21(27)24-11-10-19(23-12-14-28-15-13-23)17(16-24)8-9-20(25)26/h3-7,17,19H,8-16H2,1-2H3,(H,25,26)/t17-,19+/m1/s1
• InChIKey: KZGZMYOIXYHYLA-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.096302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4586613
• LogD (pH = 7.4): -0.61310214
• Log P: -0.45494083
• 摩尔折射率: 107.8661 cm^3
• 极化性: 42.277504 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: 1.87
• LOG S: -3.63
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6