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

• ChemBase ID: 356031
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)11-6-13-26-14-10-23-21(26)18-8-5-12-27(16-18)22(28)20-15-17-7-3-4-9-19(17)24-20/h3-4,7,9-10,14-15,18,24H,5-6,8,11-13,16H2,1-2H3
• InChIKey: RFBXYILOLZHHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0607905
• LogD (pH = 7.4): -0.24736747
• Log P: 2.022486
• Molar Refractivity: 112.7127 cm^3
• Polarizability: 43.926346 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -2.44
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 6