N3-(3-hydroxypropyl)-N1,N1-dimethyl-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 823579
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N1CC(C(=O)N(Cc2ccncc2)CCCO)CCC1)N(C)C
• Canonical SMILES: OCCCN(C(=O)C1CCCN(C1)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O3/c1-20(2)18(25)22-10-3-5-16(14-22)17(24)21(11-4-12-23)13-15-6-8-19-9-7-15/h6-9,16,23H,3-5,10-14H2,1-2H3
• InChIKey: KGQUVNMABBIYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(3-hydroxypropyl)-N1,N1-dimethyl-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(3-hydroxypropyl)-N1,N1-dimethyl-N3-(pyridin-4-ylmethyl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-(3-hydroxypropyl)-N~1~,N~1~-dimethyl-N~3~-(4-pyridinylmethyl)-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8326479
• LogD (pH = 7.4): -0.7246632
• Log P: -0.72304356
• Molar Refractivity: 96.1863 cm^3
• Polarizability: 36.83541 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -1.44
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6