5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2-methylpyridine

• ChemBase ID: 546852
• Molecular Formular: C23H27F2N3O
• Molecular Mass: 399.4767864
• Monoisotopic Mass: 399.21221894
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H27F2N3O/c1-16-5-6-18(13-26-16)23(29)28-12-9-19(15-28)17-7-10-27(11-8-17)14-20-3-2-4-21(24)22(20)25/h2-6,13,17,19H,7-12,14-15H2,1H3
• InChIKey: YWQKSXWBVNZBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2-methylpyridine
• IUPAC Traditional name: 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2-methylpyridine
• Synonyms: 5-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71714664
• LogD (pH = 7.4): 2.45464
• Log P: 2.9402747
• Molar Refractivity: 110.0969 cm^3
• Polarizability: 41.432316 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -5.0
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4