1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 391020
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27N3O4/c1-14-10-15(2)24(22-14)8-3-4-21(26)23-9-7-17(18(25)12-23)16-5-6-19-20(11-16)28-13-27-19/h5-6,10-11,17-18,25H,3-4,7-9,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: QYSAIWJBXPNWGO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2705153
• LogD (pH = 7.4): 1.2735382
• Log P: 1.273577
• Molar Refractivity: 115.6942 cm^3
• Polarizability: 40.415657 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.42
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5