3-{[4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 492369
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: n1(ncc(c1)CN1CC(C2CCN(Cc3cnccc3)CC2)CC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H33N5/c1-18(2)27-16-20(13-24-27)15-26-11-7-22(17-26)21-5-9-25(10-6-21)14-19-4-3-8-23-12-19/h3-4,8,12-13,16,18,21-22H,5-7,9-11,14-15,17H2,1-2H3
• InChIKey: SXSOTRBGINZMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-[(4-{1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• Synonyms: 3-[(4-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5669615
• LogD (pH = 7.4): -0.25782776
• Log P: 2.368148
• Molar Refractivity: 122.8143 cm^3
• Polarizability: 43.14041 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -2.9
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5