1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}isoquinoline

• ChemBase ID: 779361
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2c3c(ccn2)cccc3)CCC1
• Canonical SMILES: C1CN(CC(C1)c1nccn1CC1CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H24N4/c1-2-6-19-17(4-1)9-10-22-21(19)24-12-3-5-18(15-24)20-23-11-13-25(20)14-16-7-8-16/h1-2,4,6,9-11,13,16,18H,3,5,7-8,12,14-15H2
• InChIKey: IFQUTTNFERMKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}isoquinoline
• IUPAC Traditional name: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}isoquinoline
• Synonyms: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8851143
• LogD (pH = 7.4): 3.687887
• Log P: 3.8820093
• Molar Refractivity: 100.9698 cm^3
• Polarizability: 39.482502 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -4.31
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4