N-methyl-N-(3-methylbutyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 557174
• Molecular Formular: C20H39N3O
• Molecular Mass: 337.54316
• Monoisotopic Mass: 337.30931288
• SMILES: C1(C(=O)N(CCC(C)C)C)CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: CC(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C)C)C
• InChI: InChI=1S/C20H39N3O/c1-16(2)8-12-21(5)20(24)18-7-6-11-23(15-18)19-9-13-22(14-10-19)17(3)4/h16-19H,6-15H2,1-5H3
• InChIKey: SVIJTTUWHFSSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(3-methylbutyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-N-methyl-N-(3-methylbutyl)piperidine-3-carboxamide
• Synonyms: 1'-isopropyl-N-methyl-N-(3-methylbutyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1157577
• LogD (pH = 7.4): -0.68275374
• Log P: 2.4707043
• Molar Refractivity: 102.8723 cm^3
• Polarizability: 40.3829 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -1.68
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4