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

• ChemBase ID: 669840
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)c2cc3ncccc3cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H27N3O4/c26-21(27)6-5-18-15-25(9-7-20(18)24-10-12-29-13-11-24)22(28)17-4-3-16-2-1-8-23-19(16)14-17/h1-4,8,14,18,20H,5-7,9-13,15H2,(H,26,27)/t18-,20+/m1/s1
• InChIKey: IUDIFFRMZQZKIN-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoline-7-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoline-7-carbonyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(quinolin-7-ylcarbonyl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9800184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3994586
• LogD (pH = 7.4): -1.562277
• Log P: -1.3981881
• Molar Refractivity: 108.6605 cm^3
• Polarizability: 43.146603 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -3.43
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5