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

• ChemBase ID: 410093
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4/c1-27-16-23(25(26-27)21-9-3-2-4-10-21)17-28-14-7-12-24(19-28)29-15-13-20-8-5-6-11-22(20)18-29/h2-6,8-11,16,24H,7,12-15,17-19H2,1H3
• InChIKey: QNKDHJUIHUMQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2823986
• LogD (pH = 7.4): 2.8622007
• Log P: 4.624149
• Molar Refractivity: 131.4208 cm^3
• Polarizability: 47.6414 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -3.66
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4