3-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-propoxybenzamide

• ChemBase ID: 829495
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H21ClN2O3/c1-2-7-21-14-4-3-10(8-11(14)16)15(20)18-12-5-6-17-9-13(12)19/h3-4,8,12-13,17,19H,2,5-7,9H2,1H3,(H,18,20)/t12-,13-/m1/s1
• InChIKey: OVYHRSGECVCNMS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-propoxybenzamide
• IUPAC Traditional name: 3-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-propoxybenzamide
• Synonyms: 3-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-propoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112141
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8305217
• LogD (pH = 7.4): -0.6610609
• Log P: 1.3267294
• Molar Refractivity: 81.8272 cm^3
• Polarizability: 31.911955 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.99
• LOG S: -3.18
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5