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

• ChemBase编号: 836640
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-16-14-21(18-4-2-3-5-19(18)23-16)25-9-8-20(24-10-12-28-13-11-24)17(15-25)6-7-22(26)27/h2-5,14,17,20H,6-13,15H2,1H3,(H,26,27)/t17-,20+/m1/s1
• InChIKey: OBLVOSUCDFSRDI-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9901102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9568907
• LogD (pH = 7.4): -0.4445978
• Log P: -0.13414958
• 摩尔折射率: 108.8088 cm^3
• 极化性: 43.207726 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 2.26
• LOG S: -6.0
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5