(2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 691438
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-24-15-17-9-7-13-22(17)19(23)20-18-10-4-3-8-16(18)14-21-11-5-2-6-12-21/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: DNRVLKWYZQOVEH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9257965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26246676
• LogD (pH = 7.4): 1.5017875
• Log P: 2.5351148
• Molar Refractivity: 98.3305 cm^3
• Polarizability: 37.356316 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5