1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 484510
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27N3O4/c1-14-18(15(2)24(3)23-14)7-9-21(26)25-10-4-5-17(12-25)22(27)16-6-8-19-20(11-16)29-13-28-19/h6,8,11,17H,4-5,7,9-10,12-13H2,1-3H3
• InChIKey: YTIGUIGTEFPQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 1,3-benzodioxol-5-yl{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.397108
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0587342
• LogD (pH = 7.4): 2.0612226
• Log P: 2.0612545
• Molar Refractivity: 120.0387 cm^3
• Polarizability: 41.609764 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.54
• LOG S: -3.72
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5