2-chloro-4-({[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl}amino)-N-propylbenzamide

• ChemBase ID: 455275
• Molecular Formular: C16H23ClN4O3
• Molecular Mass: 354.83182
• Monoisotopic Mass: 354.1458683
• SMILES: c1(c(cc(NC(=O)N[C@H]2[C@H](O)CNCC2)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H23ClN4O3/c1-2-6-19-15(23)11-4-3-10(8-12(11)17)20-16(24)21-13-5-7-18-9-14(13)22/h3-4,8,13-14,18,22H,2,5-7,9H2,1H3,(H,19,23)(H2,20,21,24)/t13-,14-/m1/s1
• InChIKey: BMLIDZLPKMTPMS-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl}amino)-N-propylbenzamide
• IUPAC Traditional name: 2-chloro-4-({[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl}amino)-N-propylbenzamide
• Synonyms: 2-chloro-4-[({[(3R*,4R*)-3-hydroxypiperidin-4-yl]amino}carbonyl)amino]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6605015
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -2.5449982
• LogD (pH = 7.4): -1.3754917
• Log P: 0.6122416
• Molar Refractivity: 93.8004 cm^3
• Polarizability: 35.441875 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 5
• Log P: 0.99
• LOG S: -2.63
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 5