7-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole

• ChemBase ID: 436714
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C24H30N4O/c1-16-17(2)26-22-20(16)7-4-8-21(22)24(29)27-12-9-19(10-13-27)23-25-11-14-28(23)15-18-5-3-6-18/h4,7-8,11,14,18-19,26H,3,5-6,9-10,12-13,15H2,1-2H3
• InChIKey: FTLBGAMZMAORRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 7-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• Synonyms: 7-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.085136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1257496
• LogD (pH = 7.4): 3.7755842
• Log P: 3.8061018
• Molar Refractivity: 116.8386 cm^3
• Polarizability: 45.193817 Å^3
• Polar Surface Area: 53.92 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: 2.89
• LOG S: -4.51
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4