2-{1-[(9-methyl-9H-carbazol-2-yl)methyl]piperidin-2-yl}acetic acid

• ChemBase ID: 757837
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: n1(c2c(c3c1cccc3)ccc(c2)CN1C(CC(=O)O)CCCC1)C
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1ccc2c(c1)n(C)c1c2cccc1
• InChI: InChI=1S/C21H24N2O2/c1-22-19-8-3-2-7-17(19)18-10-9-15(12-20(18)22)14-23-11-5-4-6-16(23)13-21(24)25/h2-3,7-10,12,16H,4-6,11,13-14H2,1H3,(H,24,25)
• InChIKey: FYPZETOFAFUUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(9-methyl-9H-carbazol-2-yl)methyl]piperidin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(9-methylcarbazol-2-yl)methyl]piperidin-2-yl}acetic acid
• Synonyms: {1-[(9-methyl-9H-carbazol-2-yl)methyl]piperidin-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.841514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1434534
• LogD (pH = 7.4): 1.1497103
• Log P: 1.1504515
• Molar Refractivity: 99.5078 cm^3
• Polarizability: 40.908077 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -8.22
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4