N-(3-hydroxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 736920
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCCO)CC1
• Canonical SMILES: OCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H34N4O2/c1-17-4-2-5-19(23-17)16-24-11-8-20(9-12-24)25-13-6-18(7-14-25)21(27)22-10-3-15-26/h2,4-5,18,20,26H,3,6-16H2,1H3,(H,22,27)
• InChIKey: VMTXXZDJMVRVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2193103
• LogD (pH = 7.4): -2.6067786
• Log P: -0.20367983
• Molar Refractivity: 108.2227 cm^3
• Polarizability: 42.238594 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -2.17
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7