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

• ChemBase ID: 477793
• Molecular Formular: C23H41N5
• Molecular Mass: 387.60514
• Monoisotopic Mass: 387.33619634
• SMILES: n1c([nH]cc1C)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N5/c1-20-16-24-23(25-20)19-27(15-14-26-11-5-2-6-12-26)17-21-8-7-13-28(18-21)22-9-3-4-10-22/h16,21-22H,2-15,17-19H2,1H3,(H,24,25)
• InChIKey: BOBORDYTJAZCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3388577
• LogD (pH = 7.4): -1.79785
• Log P: 2.7533853
• Molar Refractivity: 118.2186 cm^3
• Polarizability: 46.313324 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: 4.12
• LOG S: -4.54
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 8