N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 364969
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C22H30N4O3/c27-20(24-18-5-6-18)7-4-16-8-11-25(12-9-16)22(29)17-13-21(28)26(14-17)15-19-3-1-2-10-23-19/h1-3,10,16-18H,4-9,11-15H2,(H,24,27)
• InChIKey: ZFYKJGVJAZYRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-cyclopropyl-3-(1-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17770705
• LogD (pH = 7.4): -0.16024792
• Log P: -0.16002038
• Molar Refractivity: 108.2777 cm^3
• Polarizability: 42.196117 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -2.72
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7