2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase ID: 513655
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(CC(C(=O)NCC(=O)N)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: NC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N4O2/c22-20(26)15-23-21(27)18-7-4-11-25(16-18)19-9-13-24(14-10-19)12-8-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H2,22,26)(H,23,27)
• InChIKey: YMWDBYASAXSWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC Traditional name: 2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.877179
• LogD (pH = 7.4): -2.5305858
• Log P: 0.5469022
• Molar Refractivity: 107.6604 cm^3
• Polarizability: 41.887142 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.04
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7