N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase ID: 478913
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2cc3c(N(CCC3)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCN2C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O/c1-27-12-4-8-20-14-21(10-11-24(20)27)25(29)26-22-9-5-13-28(17-22)23-15-18-6-2-3-7-19(18)16-23/h2-3,6-7,10-11,14,22-23H,4-5,8-9,12-13,15-17H2,1H3,(H,26,29)
• InChIKey: SMVYSSZQLYIFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-methyl-1,2,3,4-tetrahydro-6-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.83138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2278241
• LogD (pH = 7.4): 2.9451344
• Log P: 4.237062
• Molar Refractivity: 119.95 cm^3
• Polarizability: 45.11303 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.63
• LOG S: -6.03
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3