N-phenyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-3-amine

• ChemBase ID: 317821
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c12c3c([nH]c1ccc(C(=O)N1CC(Nc4ccccc4)CCC1)c2)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C24H27N3O/c28-24(27-14-6-9-19(16-27)25-18-7-2-1-3-8-18)17-12-13-23-21(15-17)20-10-4-5-11-22(20)26-23/h1-3,7-8,12-13,15,19,25-26H,4-6,9-11,14,16H2
• InChIKey: PDBHGPRXOQUBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-phenyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperidin-3-amine
• Synonyms: N-phenyl-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 4.87
• LOG S: -6.16
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 2
• LogD (pH = 5.5): 4.2772393
• LogD (pH = 7.4): 4.3257565
• Log P: 4.3264117
• Molar Refractivity: 115.024 cm^3
• Polarizability: 44.099552 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.826117
• H Acceptors: 2