N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 431323
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CN(Cc3ccccc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C26H35N5O2/c1-19-16-24(28-20(2)27-19)26(33)31-14-10-21(11-15-31)8-9-25(32)29-23-12-13-30(18-23)17-22-6-4-3-5-7-22/h3-7,16,21,23H,8-15,17-18H2,1-2H3,(H,29,32)
• InChIKey: MMLQNRDVDBRUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5293902
• LogD (pH = 7.4): 1.2624397
• Log P: 2.1917818
• Molar Refractivity: 129.9132 cm^3
• Polarizability: 49.718052 Å^3
• Polar Surface Area: 78.43 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: 1.85
• LOG S: -5.1
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7