2-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase ID: 660615
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(CC(C(=O)NCC(=O)N)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: NC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4O2/c23-21(27)14-24-22(28)18-6-3-9-26(15-18)19-7-10-25(11-8-19)20-12-16-4-1-2-5-17(16)13-20/h1-2,4-5,18-20H,3,6-15H2,(H2,23,27)(H,24,28)
• InChIKey: CGKDRPGWJMJLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9796324
• LogD (pH = 7.4): -2.552959
• Log P: 0.64655775
• Molar Refractivity: 110.6402 cm^3
• Polarizability: 42.92045 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.4
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5