2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 553639
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H28N2O3/c22-14-17-13-21(10-15-6-2-3-7-18(15)19(23)24)12-16(17)11-20-8-4-1-5-9-20/h2-3,6-7,16-17,22H,1,4-5,8-14H2,(H,23,24)/t16-,17-/m1/s1
• InChIKey: MQQRTYCRHBKEIC-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.181871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.470338
• LogD (pH = 7.4): -1.7543314
• Log P: -1.3021276
• Molar Refractivity: 95.8697 cm^3
• Polarizability: 36.96072 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -3.03
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6