3-(3-chlorophenyl)-3-{[1-(propan-2-yl)piperidin-4-yl]formamido}propanoic acid

• ChemBase ID: 711185
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: C(=O)(NC(CC(=O)O)c1cc(Cl)ccc1)C1CCN(CC1)C(C)C
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Cl)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H25ClN2O3/c1-12(2)21-8-6-13(7-9-21)18(24)20-16(11-17(22)23)14-4-3-5-15(19)10-14/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: HWTJVMVXZVDCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-3-{[1-(propan-2-yl)piperidin-4-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-3-[(1-isopropylpiperidin-4-yl)formamido]propanoic acid
• Synonyms: 3-(3-chlorophenyl)-3-{[(1-isopropyl-4-piperidinyl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.962366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18378446
• LogD (pH = 7.4): -0.17668405
• Log P: -0.17502423
• Molar Refractivity: 94.1279 cm^3
• Polarizability: 36.827297 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.02
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6