(2S)-2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)propanamide

• ChemBase ID: 828426
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: c1(C(=O)N[C@H](C(=O)N)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C20H28ClN3O3/c1-13(19(22)25)23-20(26)17-12-14(21)6-7-18(17)27-16-8-10-24(11-9-16)15-4-2-3-5-15/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H2,22,25)(H,23,26)/t13-/m0/s1
• InChIKey: JRNYYCLHTXWIML-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2511472
• LogD (pH = 7.4): 0.08661901
• Log P: 2.1152484
• Molar Refractivity: 105.5661 cm^3
• Polarizability: 40.94889 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.49
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6