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

• ChemBase ID: 360222
• Molecular Formular: C23H38N4O2
• Molecular Mass: 402.57342
• Monoisotopic Mass: 402.29947648
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCOC(C)C)CC1
• Canonical SMILES: CC(OCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H38N4O2/c1-18(2)29-16-11-24-23(28)20-7-14-27(15-8-20)22-9-12-26(13-10-22)17-21-6-4-5-19(3)25-21/h4-6,18,20,22H,7-17H2,1-3H3,(H,24,28)
• InChIKey: FYINUPLUQCHWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.930845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8627605
• LogD (pH = 7.4): -1.2502289
• Log P: 1.1528699
• Molar Refractivity: 117.2759 cm^3
• Polarizability: 45.99618 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.93
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7