[(1-cyclopentylpiperidin-3-yl)methyl][(4-methyl-1H-imidazol-5-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase ID: 864130
• Molecular Formular: C23H41N5
• Molecular Mass: 387.60514
• Monoisotopic Mass: 387.33619634
• SMILES: c1(c(nc[nH]1)C)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: Cc1nc[nH]c1CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N5/c1-20-23(25-19-24-20)18-27(15-14-26-11-5-2-6-12-26)16-21-8-7-13-28(17-21)22-9-3-4-10-22/h19,21-22H,2-18H2,1H3,(H,24,25)
• InChIKey: WZJIRROJGAVKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-3-yl)methyl][(4-methyl-1H-imidazol-5-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-3-yl)methyl][(5-methyl-3H-imidazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• Synonyms: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(1-piperidinyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.732327
• LogD (pH = 7.4): -2.0912366
• Log P: 2.60022
• Molar Refractivity: 118.7691 cm^3
• Polarizability: 46.312634 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -2.15
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 8