N-(pyridin-3-ylmethyl)-1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 862546
• Molecular Formular: C27H44N4O
• Molecular Mass: 440.66446
• Monoisotopic Mass: 440.35151205
• SMILES: N1(C2CC(CC(C2)(C)C)(C)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CC(C)(C)CC(C1)(C)C)NCc1cccnc1
• InChI: InChI=1S/C27H44N4O/c1-26(2)16-24(17-27(3,4)20-26)31-14-9-23(10-15-31)30-12-7-22(8-13-30)25(32)29-19-21-6-5-11-28-18-21/h5-6,11,18,22-24H,7-10,12-17,19-20H2,1-4H3,(H,29,32)
• InChIKey: HXGBWXYVQKUCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-(3-pyridinylmethyl)-1'-(3,3,5,5-tetramethylcyclohexyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7230916
• LogD (pH = 7.4): -0.67020327
• Log P: 3.1870234
• Molar Refractivity: 132.0573 cm^3
• Polarizability: 52.036 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.39
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5