methyl 4-[(4-{4-[(propan-2-yl)carbamoyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)methyl]benzoate

• ChemBase ID: 735145
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(C(=O)OC)cc1)C(=O)NC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)21-19(26)18-13-25(23-22-18)17-8-10-24(11-9-17)12-15-4-6-16(7-5-15)20(27)28-3/h4-7,13-14,17H,8-12H2,1-3H3,(H,21,26)
• InChIKey: OKQIODVEQXRRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-{4-[(propan-2-yl)carbamoyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-({4-[4-(isopropylcarbamoyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)benzoate
• Synonyms: methyl 4-[(4-{4-[(isopropylamino)carbonyl]-1H-1,2,3-triazol-1-yl}-1-piperidinyl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6311773
• LogD (pH = 7.4): 1.1429433
• Log P: 2.0085359
• Molar Refractivity: 118.1779 cm^3
• Polarizability: 40.430298 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.36
• LOG S: -4.31
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5