3-[(3R,4S)-1-(7-chloroquinolin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 657296
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H26ClN3O3/c22-16-2-3-17-18(13-16)23-7-5-20(17)25-8-6-19(24-9-11-28-12-10-24)15(14-25)1-4-21(26)27/h2-3,5,7,13,15,19H,1,4,6,8-12,14H2,(H,26,27)/t15-,19+/m1/s1
• InChIKey: QEOMOJLCHAEBSX-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(7-chloroquinolin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(7-chloroquinolin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(7-chloroquinolin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9892783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8820674
• LogD (pH = 7.4): 0.26595443
• Log P: 0.17267454
• 摩尔折射率: 109.0221 cm^3
• 极化性: 43.31335 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: 2.55
• LOG S: -6.39
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5