2-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 348859
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-6-20-19(13-22-23-20)21(26)25-11-5-9-18(15-25)24-12-10-16-7-3-4-8-17(16)14-24/h3-4,7-8,13,18H,2,5-6,9-12,14-15H2,1H3,(H,22,23)
• InChIKey: YLKPRGQKPZJVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5410059
• LogD (pH = 7.4): 2.313028
• Log P: 3.1004677
• Molar Refractivity: 105.5891 cm^3
• Polarizability: 39.734123 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.13
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4