[(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 564243
• Molecular Formular: C24H42N4O
• Molecular Mass: 402.61648
• Monoisotopic Mass: 402.33586198
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C24H42N4O/c1-3-12-28-18-22(20(2)25-28)17-26(19-24-9-6-15-29-24)16-21-10-13-27(14-11-21)23-7-4-5-8-23/h18,21,23-24H,3-17,19H2,1-2H3
• InChIKey: WYYJHSSROOWZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1-propylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.718632
• LogD (pH = 7.4): -0.22916657
• Log P: 3.613901
• Molar Refractivity: 132.3052 cm^3
• Polarizability: 47.21286 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -3.54
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7