N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 742540
• Molecular Formular: C23H30ClN3O2
• Molecular Mass: 415.9562
• Monoisotopic Mass: 415.2026549
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C23H30ClN3O2/c1-16-14-21(22(28)25-17(16)2)23(29)26(3)15-19-9-12-27(13-10-19)11-8-18-4-6-20(24)7-5-18/h4-7,14,19H,8-13,15H2,1-3H3,(H,25,28)
• InChIKey: FQRPTOYGGGFLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N,5,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.007375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4232586
• LogD (pH = 7.4): 1.1537082
• Log P: 2.7136233
• Molar Refractivity: 120.2778 cm^3
• Polarizability: 45.419876 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -5.11
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6