N-[2-(methylamino)ethyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 782026
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1(CC(C(=O)NCCNC)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CNCCNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H36N4O/c1-23-12-13-24-22(27)20-8-5-14-26(18-20)21-10-16-25(17-11-21)15-9-19-6-3-2-4-7-19/h2-4,6-7,20-21,23H,5,8-18H2,1H3,(H,24,27)
• InChIKey: SIDXCMLWCRLCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(methylamino)ethyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[2-(methylamino)ethyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.043625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.0903263
• LogD (pH = 7.4): -3.6877444
• Log P: 1.511458
• Molar Refractivity: 112.478 cm^3
• Polarizability: 44.06787 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.57
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8