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

• ChemBase ID: 530423
• Molecular Formular: C20H27ClN2O4
• Molecular Mass: 394.89238
• Monoisotopic Mass: 394.16593503
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H27ClN2O4/c1-14-2-3-15(12-17(14)21)20(26)23-7-6-18(22-8-10-27-11-9-22)16(13-23)4-5-19(24)25/h2-3,12,16,18H,4-11,13H2,1H3,(H,24,25)/t16-,18+/m1/s1
• InChIKey: SKOXKFRTZDBAHH-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(3-chloro-4-methylbenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8021648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45026457
• LogD (pH = 7.4): -0.61411375
• Log P: -0.4515244
• Molar Refractivity: 104.5852 cm^3
• Polarizability: 40.217686 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.29
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5