3-[(3R,4S)-1-[(6-methylquinolin-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 440255
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c2c(nccc2)ccc1C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C23H31N3O3/c1-17-4-6-21-19(3-2-9-24-21)20(17)16-25-10-8-22(26-11-13-29-14-12-26)18(15-25)5-7-23(27)28/h2-4,6,9,18,22H,5,7-8,10-16H2,1H3,(H,27,28)/t18-,22+/m1/s1
• InChIKey: BGZWLUJKLMOUSJ-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(6-methylquinolin-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(6-methylquinolin-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(6-methylquinolin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0208683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2353611
• LogD (pH = 7.4): -0.32908508
• Log P: -0.30199277
• 摩尔折射率: 113.3726 cm^3
• 极化性: 45.44655 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6