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

• ChemBase ID: 853837
• Molecular Formular: C22H37N5O
• Molecular Mass: 387.56208
• Monoisotopic Mass: 387.29981083
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H37N5O/c1-18-5-4-6-20(24-18)17-26-12-9-21(10-13-26)27-14-7-19(8-15-27)22(28)23-11-16-25(2)3/h4-6,19,21H,7-17H2,1-3H3,(H,23,28)
• InChIKey: XAQRBVDIBCHFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.062239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.4586673
• LogD (pH = 7.4): -3.0976405
• Log P: 0.44510695
• Molar Refractivity: 115.0841 cm^3
• Polarizability: 44.9955 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -1.31
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7