N1,N1,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,4-dicarboxamide

• ChemBase ID: 530662
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCC(C(=O)N(CC2CN(c3ccccc3)CC2)C)CC1)N(C)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)N(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-22(2)21(27)24-13-10-18(11-14-24)20(26)23(3)15-17-9-12-25(16-17)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3
• InChIKey: AHDBCKPBMKTOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1,N1,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,4-dicarboxamide
• Synonyms: N~1~,N~1~,N~4~-trimethyl-N~4~-[(1-phenyl-3-pyrrolidinyl)methyl]-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0683869
• LogD (pH = 7.4): 1.2176284
• Log P: 1.2199057
• Molar Refractivity: 108.7947 cm^3
• Polarizability: 41.188866 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.53
• LOG S: -3.22
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4