N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohex-1-ene-1-carboxamide

• ChemBase ID: 826713
• Molecular Formular: C25H38N4O
• Molecular Mass: 410.59542
• Monoisotopic Mass: 410.30456186
• SMILES: N(C(=O)C1=CCCCC1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)C1=CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C25H38N4O/c1-27-15-11-24(12-16-27)28-17-9-22(10-18-28)20-29(19-21-7-13-26-14-8-21)25(30)23-5-3-2-4-6-23/h5,7-8,13-14,22,24H,2-4,6,9-12,15-20H2,1H3
• InChIKey: CHVMSXCHGZGZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohex-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohex-1-ene-1-carboxamide
• Synonyms: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)-1-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -2.7924018
• LogD (pH = 7.4): -0.35797825
• Log P: 2.4019675
• Molar Refractivity: 124.5133 cm^3
• Polarizability: 48.10845 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.75
• LOG S: -2.17
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4