3-({1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase ID: 753929
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1([C@H](C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-14(23)22-9-3-6-18(22)19(24)21-10-7-15(8-11-21)12-16-4-2-5-17(13-16)20(25)26/h2,4-5,13,15,18H,3,6-12H2,1H3,(H,25,26)/t18-/m0/s1
• InChIKey: HWXHRUQCNXLCPU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}methyl)benzoic acid
• Synonyms: 3-{[1-(1-acetyl-L-prolyl)-4-piperidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.069493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08366246
• LogD (pH = 7.4): -1.5913144
• Log P: 1.5265511
• Molar Refractivity: 97.8886 cm^3
• Polarizability: 37.503036 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.45
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4