N-[(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 757447
• Molecular Formular: C18H19ClFN3O2
• Molecular Mass: 363.8137632
• Monoisotopic Mass: 363.11498276
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)F)Cl)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H19ClFN3O2/c19-15-8-14(20)4-3-13(15)10-23-7-5-16(17(24)11-23)22-18(25)12-2-1-6-21-9-12/h1-4,6,8-9,16-17,24H,5,7,10-11H2,(H,22,25)/t16-,17-/m1/s1
• InChIKey: KACYPFPKKMBRJM-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2-chloro-4-fluorobenzyl)-3-hydroxypiperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47510436
• LogD (pH = 7.4): 1.5696632
• Log P: 1.6376209
• Molar Refractivity: 94.0582 cm^3
• Polarizability: 35.914673 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.56
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4