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

• ChemBase ID: 537123
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(CCCn2nccc2)CCC1
• Canonical SMILES: C1CN(CCCn2cccn2)CC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4/c1-2-7-19-16-23(15-9-18(19)6-1)20-8-3-11-22(17-20)12-5-14-24-13-4-10-21-24/h1-2,4,6-7,10,13,20H,3,5,8-9,11-12,14-17H2
• InChIKey: YYACDOSVQPOTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -2.44
• Polar Surface Area: 24.3 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.75946033
• LogD (pH = 7.4): 0.5324936
• Log P: 2.7282808
• Molar Refractivity: 110.9984 cm^3
• Polarizability: 38.44964 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5