N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase ID: 360551
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)Cc2ncccc2)C[C@H]([C@H](CNC(=O)c2c(C)cccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1C)C(=O)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-15-6-2-3-8-18(15)21(27)23-13-16-9-11-24(14-19(16)25)20(26)12-17-7-4-5-10-22-17/h2-8,10,16,19,25H,9,11-14H2,1H3,(H,23,27)/t16-,19+/m0/s1
• InChIKey: JRBOVIZNIZICSK-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]methyl}-2-methylbenzamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(pyridin-2-ylacetyl)piperidin-4-yl]methyl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.21722
• LogD (pH = 7.4): 1.244101
• Log P: 1.2444556
• Molar Refractivity: 103.0703 cm^3
• Polarizability: 39.456707 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -1.04
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5