(2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 373305
• Molecular Formular: C18H26ClN3O
• Molecular Mass: 335.87154
• Monoisotopic Mass: 335.17644015
• SMILES: N1([C@H](C(=O)NCc2c(c(Cl)ccc2)C)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C18H26ClN3O/c1-13-14(4-2-5-16(13)19)12-21-18(23)17-6-3-11-22(17)15-7-9-20-10-8-15/h2,4-5,15,17,20H,3,6-12H2,1H3,(H,21,23)/t17-/m0/s1
• InChIKey: MFADNIKQOMCEQL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-(3-chloro-2-methylbenzyl)-1-piperidin-4-yl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.600528
• LogD (pH = 7.4): -0.6758786
• Log P: 2.1883373
• Molar Refractivity: 94.6929 cm^3
• Polarizability: 37.011074 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.49
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4