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

• ChemBase ID: 459488
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccn1C1CC1)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)11-5-13-24-15-10-22-20(24)17-6-3-12-25(16-17)21(27)19-7-4-14-26(19)18-8-9-18/h4,7,10,14-15,17-18H,3,5-6,8-9,11-13,16H2,1-2H3
• InChIKey: MHKAJMFJVXNBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: 3-(2-{1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3904278
• LogD (pH = 7.4): -0.57700026
• Log P: 1.6928488
• Molar Refractivity: 108.4929 cm^3
• Polarizability: 41.126835 Å^3
• Polar Surface Area: 46.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: -0.12
• LOG S: -3.1
• Polar Surface Area: 46.3 Å^2