[(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 572744
• Molecular Formular: C25H39N5
• Molecular Mass: 409.61066
• Monoisotopic Mass: 409.32054627
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: CCn1cc(c(n1)C)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H39N5/c1-3-30-20-24(21(2)27-30)19-28(16-22-9-7-13-26-15-22)17-23-10-8-14-29(18-23)25-11-5-4-6-12-25/h7,9,13,15,20,23,25H,3-6,8,10-12,14,16-19H2,1-2H3
• InChIKey: YKUBUGLWSUXATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-3-methylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9716458
• LogD (pH = 7.4): 0.5793477
• Log P: 3.6657157
• Molar Refractivity: 136.4844 cm^3
• Polarizability: 48.593834 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.56
• LOG S: -3.53
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7