[1-(pyridin-3-yl)propan-2-yl](2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine

• ChemBase ID: 521050
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(Cc1cnccc1)C)CCCC2
• Canonical SMILES: CC(Cc1cccnc1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H25N3/c1-15(11-16-5-4-10-22-13-16)23-14-17-8-9-21-19(12-17)18-6-2-3-7-20(18)24-21/h4-5,8-10,12-13,15,23-24H,2-3,6-7,11,14H2,1H3
• InChIKey: NQZBRPVJMOQVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyridin-3-yl)propan-2-yl](2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine
• IUPAC Traditional name: [1-(pyridin-3-yl)propan-2-yl](6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amine
• Synonyms: 1-(3-pyridinyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.251265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8467975
• LogD (pH = 7.4): 1.7013888
• Log P: 4.0587416
• Molar Refractivity: 99.5357 cm^3
• Polarizability: 39.623135 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.98
• LOG S: -4.33
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5