2-[methyl(2-phenylethyl)amino]-N-[(3S)-piperidin-3-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 466232
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C1(C(=O)N[C@@H]2CNCCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N[C@H]1CCCNC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-27(15-13-19-8-3-2-4-9-19)24(16-20-10-5-6-11-21(20)17-24)23(28)26-22-12-7-14-25-18-22/h2-6,8-11,22,25H,7,12-18H2,1H3,(H,26,28)/t22-/m0/s1
• InChIKey: VJIMRJMOCTVSKW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-[(3S)-piperidin-3-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-[(3S)-piperidin-3-yl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[methyl(2-phenylethyl)amino]-N-[(3S)-3-piperidinyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.43077
• LogD (pH = 7.4): 0.41362733
• Log P: 3.5401187
• Molar Refractivity: 114.482 cm^3
• Polarizability: 44.783928 Å^3
• Polar Surface Area: 44.37 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: 3.41
• LOG S: -4.87
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6