2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 372758
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1c(c[nH]c1C)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4/c1-15-20-12-18(21-15)14-22-9-7-19(8-10-22)23-11-6-16-4-2-3-5-17(16)13-23/h2-5,12,19H,6-11,13-14H2,1H3,(H,20,21)
• InChIKey: MMAUJXWMHMUKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3242295
• LogD (pH = 7.4): 0.5282507
• Log P: 1.7918769
• Molar Refractivity: 94.8473 cm^3
• Polarizability: 36.610474 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -1.75
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3