(4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 729046
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H25N3O3/c1-15(2)9-19(8-7-16(15,21)10-22-3)14(20)13-11-5-4-6-12(11)17-18-13/h21H,4-10H2,1-3H3,(H,17,18)/t16-/m1/s1
• InChIKey: HRZFKXYOPAGWNN-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.400662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8995757
• LogD (pH = 7.4): 0.8995792
• Log P: 0.8995797
• Molar Refractivity: 84.5746 cm^3
• Polarizability: 31.819662 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.78
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3