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

• ChemBase ID: 547573
• Molecular Formular: C28H37N3O
• Molecular Mass: 431.61288
• Monoisotopic Mass: 431.29366282
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2ccc(C#CCCO)cc2)CC1)C1CCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H37N3O/c32-19-4-3-6-24-10-12-25(13-11-24)21-30(23-27-7-5-16-29-20-27)22-26-14-17-31(18-15-26)28-8-1-2-9-28/h5,7,10-13,16,20,26,28,32H,1-2,4,8-9,14-15,17-19,21-23H2
• InChIKey: ROSRVGWMHWPHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1392844
• LogD (pH = 7.4): 0.33364236
• Log P: 4.2587075
• Molar Refractivity: 130.9415 cm^3
• Polarizability: 51.47947 Å^3
• Polar Surface Area: 39.6 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: 3.48
• LOG S: -4.55
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 10