N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 479721
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)25-14-10-19(11-15-25)22(26)24-21(18-8-12-23-13-9-18)17-4-6-20(27-3)7-5-17/h4-9,12-13,16,19,21H,10-11,14-15H2,1-3H3,(H,24,26)
• InChIKey: PRPWXQYIZVIJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8938799
• LogD (pH = 7.4): 0.5272974
• Log P: 2.5867662
• Molar Refractivity: 107.458 cm^3
• Polarizability: 41.959625 Å^3
• Polar Surface Area: 54.46 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: 2.38
• LOG S: -2.61
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6