3,5,7-trimethyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 489384
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H29N3O/c1-13-9-14(2)19-18(10-13)16(4)20(22-19)21(25)23-11-17(12-23)24-8-6-5-7-15(24)3/h9-10,15,17,22H,5-8,11-12H2,1-4H3
• InChIKey: QDIDDJRPXVPRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5,7-trimethyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• Synonyms: 3,5,7-trimethyl-2-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.633088
• LogD (pH = 7.4): 3.3832417
• Log P: 4.004093
• Molar Refractivity: 103.2985 cm^3
• Polarizability: 40.336456 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -3.99
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2