1-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 692628
• Molecular Formular: C22H37N5O
• Molecular Mass: 387.56208
• Monoisotopic Mass: 387.29981083
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCn2c(ncc2)C)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)CCCn1ccnc1C
• InChI: InChI=1S/C22H37N5O/c1-19-23-9-17-25(19)14-5-10-24-15-7-21(8-16-24)27-13-4-6-20(18-27)22(28)26-11-2-3-12-26/h9,17,20-21H,2-8,10-16,18H2,1H3
• InChIKey: HDCZCROENMNURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.645085
• LogD (pH = 7.4): -2.674872
• Log P: 0.58215207
• Molar Refractivity: 114.0703 cm^3
• Polarizability: 44.049706 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -3.38
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6