4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 566989
• Molecular Formular: C27H40N2O2
• Molecular Mass: 424.6187
• Monoisotopic Mass: 424.30897853
• SMILES: N1(CCC(CN(Cc2ccc(C#CCCO)cc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H40N2O2/c30-18-4-3-6-23-10-12-24(13-11-23)20-28(22-27-9-5-19-31-27)21-25-14-16-29(17-15-25)26-7-1-2-8-26/h10-13,25-27,30H,1-2,4-5,7-9,14-22H2
• InChIKey: MOTSZMGZKQPYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• Synonyms: 4-(4-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}phenyl)-3-butyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5222032
• LogD (pH = 7.4): -0.23969051
• Log P: 4.170496
• Molar Refractivity: 126.7405 cm^3
• Polarizability: 50.091576 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -4.59
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10