(2-{2-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 462244
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)12-13-25-11-9-22-20(25)17-7-5-10-26(15-17)21(27)19-14-16-6-3-4-8-18(16)23-19/h3-4,6,8-9,11,14,17,23H,5,7,10,12-13,15H2,1-2H3
• InChIKey: IZXPGVQKUOBHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[1-(1H-indole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: (2-{2-[1-(1H-indol-2-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 0.34
• LOG S: -3.46
• Polar Surface Area: 57.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.329371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5222555
• LogD (pH = 7.4): 0.43321276
• Log P: 1.9625263
• Molar Refractivity: 107.8473 cm^3
• Polarizability: 42.081474 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5