3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol

• ChemBase ID: 344229
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCC(CC1)c1nccn1CC1CC1)c(n2C)C
• InChI: InChI=1S/C23H28N4O2/c1-15-21(19-13-18(28)5-6-20(19)25(15)2)23(29)26-10-7-17(8-11-26)22-24-9-12-27(22)14-16-3-4-16/h5-6,9,12-13,16-17,28H,3-4,7-8,10-11,14H2,1-2H3
• InChIKey: ZEOQRKDCHNLZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol
• IUPAC Traditional name: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,2-dimethylindol-5-ol
• Synonyms: 3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.49988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0878272
• LogD (pH = 7.4): 2.7342875
• Log P: 2.7682226
• Molar Refractivity: 114.074 cm^3
• Polarizability: 43.939316 Å^3
• Polar Surface Area: 63.29 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: 1.52
• LOG S: -2.78
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 4