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

• ChemBase ID: 671912
• Molecular Formular: C29H39N3O
• Molecular Mass: 445.63946
• Monoisotopic Mass: 445.30931288
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2ccc(C#CCCO)cc2)CCC1)C1CCCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C29H39N3O/c33-19-5-4-8-25-13-15-26(16-14-25)21-31(22-27-9-6-17-30-20-27)23-28-10-7-18-32(24-28)29-11-2-1-3-12-29/h6,9,13-17,20,28-29,33H,1-3,5,7,10-12,18-19,21-24H2
• InChIKey: UVSALJDSJMSZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5964155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45331818
• LogD (pH = 7.4): 1.4647492
• Log P: 4.744833
• Molar Refractivity: 135.4437 cm^3
• Polarizability: 53.325493 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: 4.04
• LOG S: -4.88
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 10