1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 345664
• Molecular Formular: C24H29N3OS
• Molecular Mass: 407.57156
• Monoisotopic Mass: 407.20313356
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCc1scnc1C
• InChI: InChI=1S/C24H29N3OS/c1-16-21(29-15-25-16)11-12-22(28)27-14-13-19-18-9-5-6-10-20(18)26-23(19)24(27)17-7-3-2-4-8-17/h5-6,9-10,15,17,24,26H,2-4,7-8,11-14H2,1H3
• InChIKey: AMSWRNRIYJDOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 1-cyclohexyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.575416
• LogD (pH = 7.4): 4.5757456
• Log P: 4.57575
• Molar Refractivity: 117.6216 cm^3
• Polarizability: 46.50781 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -6.59
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4