[(1-cyclohexylpiperidin-3-yl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 439421
• Molecular Formular: C25H39N5
• Molecular Mass: 409.61066
• Monoisotopic Mass: 409.32054627
• SMILES: n1(ncc(c1)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)C
• InChI: InChI=1S/C25H39N5/c1-21(2)30-20-24(15-27-30)18-28(16-22-8-6-12-26-14-22)17-23-9-7-13-29(19-23)25-10-4-3-5-11-25/h6,8,12,14-15,20-21,23,25H,3-5,7,9-11,13,16-19H2,1-2H3
• InChIKey: NRMTUZVNXHHWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][(1-isopropylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6227101
• LogD (pH = 7.4): 0.8717622
• Log P: 3.9509203
• Molar Refractivity: 136.3117 cm^3
• Polarizability: 48.676003 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: 3.65
• LOG S: -3.08
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7