N-[(3S)-1-[3-(piperidin-4-ylmethyl)benzoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 476030
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C19H27N3O2/c1-14(23)21-18-7-10-22(13-18)19(24)17-4-2-3-16(12-17)11-15-5-8-20-9-6-15/h2-4,12,15,18,20H,5-11,13H2,1H3,(H,21,23)/t18-/m0/s1
• InChIKey: DSTMKYMTCNXORV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-[3-(piperidin-4-ylmethyl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S)-1-[3-(piperidin-4-ylmethyl)benzoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S)-1-[3-(4-piperidinylmethyl)benzoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.389534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.44063
• LogD (pH = 7.4): -1.9837197
• Log P: 0.79093647
• Molar Refractivity: 94.912 cm^3
• Polarizability: 36.45735 Å^3
• Polar Surface Area: 61.44 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: -0.02
• LOG S: -2.9
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4