N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 505449
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [C@@H]1([C@H](NC(=O)C)Cc2c1cccc2)NC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)CCCN1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-15(24)21-18-14-16-8-3-4-9-17(16)20(18)22-19(25)10-7-13-23-11-5-2-6-12-23/h3-4,8-9,18,20H,2,5-7,10-14H2,1H3,(H,21,24)(H,22,25)/t18-,20-/m1/s1
• InChIKey: VJCAYBLPCVVFTG-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0188844
• LogD (pH = 7.4): -0.7351059
• Log P: 1.3666849
• Molar Refractivity: 99.0442 cm^3
• Polarizability: 38.58904 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.29
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6