N-[(4-methoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 846057
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(CC(C(=O)NCc2ccc(cc2)OC)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)24-13-10-20(11-14-24)25-12-4-5-19(16-25)22(26)23-15-18-6-8-21(27-3)9-7-18/h6-9,17,19-20H,4-5,10-16H2,1-3H3,(H,23,26)
• InChIKey: ZAFMKCXVCCQWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• Synonyms: 1'-isopropyl-N-(4-methoxybenzyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.513525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.369365
• LogD (pH = 7.4): -0.9396238
• Log P: 2.202912
• Molar Refractivity: 110.6292 cm^3
• Polarizability: 43.27669 Å^3
• Polar Surface Area: 44.81 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: 2.46
• LOG S: -2.43
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4