methyl 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase ID: 714853
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1(c(ncc1)C)CC1CN(Cc2cn(nc2)CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-15-19-6-9-22(15)13-16-4-3-7-21(11-16)12-17-10-20-23(14-17)8-5-18(24)25-2/h6,9-10,14,16H,3-5,7-8,11-13H2,1-2H3
• InChIKey: KIVCBXCMLYVCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[4-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrazol-1-yl]propanoate
• Synonyms: methyl 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)-1H-pyrazol-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8162751
• LogD (pH = 7.4): -0.49144188
• Log P: 0.7437035
• Molar Refractivity: 107.5896 cm^3
• Polarizability: 37.05585 Å^3
• Polar Surface Area: 65.18 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: 0.35
• LOG S: -2.32
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 8