N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase ID: 623802
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N(C(=O)C1CCN(CC1)CCO)C(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-16-5-6-19(14-17(16)2)21(20-4-3-9-23-15-20)24-22(27)18-7-10-25(11-8-18)12-13-26/h3-6,9,14-15,18,21,26H,7-8,10-13H2,1-2H3,(H,24,27)
• InChIKey: KPMIJEBNRKXZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• Synonyms: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8059897
• LogD (pH = 7.4): 0.95176595
• Log P: 2.3077953
• Molar Refractivity: 108.2021 cm^3
• Polarizability: 41.74693 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -2.49
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6