N-({1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 400000
• Molecular Formular: C27H30N4O
• Molecular Mass: 426.5533
• Monoisotopic Mass: 426.2419616
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(CNC(=O)c3cnccc3)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C27H30N4O/c1-2-31-25-10-4-3-9-23(25)24-15-20(11-12-26(24)31)18-30-14-6-7-21(19-30)16-29-27(32)22-8-5-13-28-17-22/h3-5,8-13,15,17,21H,2,6-7,14,16,18-19H2,1H3,(H,29,32)
• InChIKey: AMXNBNMAULRHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(9-ethylcarbazol-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55237937
• LogD (pH = 7.4): 2.127028
• Log P: 3.7814503
• Molar Refractivity: 129.7186 cm^3
• Polarizability: 51.95849 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.94
• LOG S: -6.04
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5