(4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 704648
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: n1c(cc([nH]1)CN1CC([C@](CC1)(O)COC)(C)C)C1CC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H27N3O2/c1-15(2)10-19(7-6-16(15,20)11-21-3)9-13-8-14(18-17-13)12-4-5-12/h8,12,20H,4-7,9-11H2,1-3H3,(H,17,18)/t16-/m1/s1
• InChIKey: LWQMKCMGWGAKAV-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7584827
• LogD (pH = 7.4): 0.8719851
• Log P: 1.216522
• Molar Refractivity: 83.573 cm^3
• Polarizability: 32.375683 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -1.25
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5