3-[1-(4-chloro-2-hydroxybenzoyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 323330
• Molecular Formular: C19H28ClN3O3
• Molecular Mass: 381.89692
• Monoisotopic Mass: 381.18191945
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCCN(C)C)c(cc(cc1)Cl)O
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C(=O)c1ccc(cc1O)Cl)C
• InChI: InChI=1S/C19H28ClN3O3/c1-22(2)12-9-21-18(25)6-3-14-7-10-23(11-8-14)19(26)16-5-4-15(20)13-17(16)24/h4-5,13-14,24H,3,6-12H2,1-2H3,(H,21,25)
• InChIKey: GXEYMMKXJQIDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chloro-2-hydroxybenzoyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(4-chloro-2-hydroxybenzoyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• Synonyms: 3-[1-(4-chloro-2-hydroxybenzoyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.399816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37295282
• LogD (pH = 7.4): 1.1383662
• Log P: 1.2729443
• Molar Refractivity: 104.0115 cm^3
• Polarizability: 39.774395 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.57
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7