N-(3-hydroxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 567751
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCCO)CC1
• Canonical SMILES: OCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H35N3O2/c1-18-5-2-3-6-20(18)17-24-12-9-21(10-13-24)25-14-7-19(8-15-25)22(27)23-11-4-16-26/h2-3,5-6,19,21,26H,4,7-17H2,1H3,(H,23,27)
• InChIKey: APYBUXWHRSNEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9992073
• LogD (pH = 7.4): -1.5140909
• Log P: 1.314572
• Molar Refractivity: 111.3515 cm^3
• Polarizability: 43.14221 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.09
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7