methyl (2R)-2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)propanoate

• ChemBase ID: 365083
• Molecular Formular: C21H29ClN2O4
• Molecular Mass: 408.91896
• Monoisotopic Mass: 408.1815851
• SMILES: c1(C(=O)N[C@@H](C(=O)OC)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H29ClN2O4/c1-14(21(26)27-2)23-20(25)18-13-15(22)7-8-19(18)28-17-9-11-24(12-10-17)16-5-3-4-6-16/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H,23,25)/t14-/m1/s1
• InChIKey: FSVRSLZXODKOCB-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)propanoate
• IUPAC Traditional name: methyl (2R)-2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)propanoate
• Synonyms: methyl N-{5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29830164
• LogD (pH = 7.4): 1.0394875
• Log P: 3.0680852
• Molar Refractivity: 108.513 cm^3
• Polarizability: 42.352966 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -5.5
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6