N-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}methyl)-2-methylpropanamide

• ChemBase ID: 766900
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CNC(=O)C(C)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CNC(=O)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)20(25)21-12-19(24)22-17-8-5-9-23(13-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,14,17-18H,5,8-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: GGFIYCNGYHHFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}methyl)-2-methylpropanamide
• IUPAC Traditional name: N-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}methyl)-2-methylpropanamide
• Synonyms: N-(2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-2-oxoethyl)-2-methylpropanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1173117
• LogD (pH = 7.4): 0.5789467
• Log P: 1.9286256
• Molar Refractivity: 98.9452 cm^3
• Polarizability: 38.438614 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.63
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5