[3-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 561784
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c27-17-20-6-4-5-18(14-20)13-19-8-12-26(16-19)22-15-21(7-9-24-22)23(28)25-10-2-1-3-11-25/h4-7,9,14-15,19,27H,1-3,8,10-13,16-17H2
• InChIKey: DRRKMQWXYFMEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [3-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [3-({1-[4-(piperidin-1-ylcarbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.132402
• LogD (pH = 7.4): 3.1874738
• Log P: 3.1882265
• Molar Refractivity: 113.1815 cm^3
• Polarizability: 42.33166 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.54
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5