(3R,4S)-3,4-dimethyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-ol

• ChemBase ID: 673260
• Molecular Formular: C13H23N3O
• Molecular Mass: 237.34122
• Monoisotopic Mass: 237.18411237
• SMILES: n1n(ccc1)CCCN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CCCn2cccn2)CC[C@]1(C)O
• InChI: InChI=1S/C13H23N3O/c1-12-11-15(10-5-13(12,2)17)7-4-9-16-8-3-6-14-16/h3,6,8,12,17H,4-5,7,9-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: OWMUXKFWPKTUMZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-[3-(pyrazol-1-yl)propyl]piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8328638
• LogD (pH = 7.4): -1.5644029
• Log P: 0.55766994
• Molar Refractivity: 80.6248 cm^3
• Polarizability: 26.886822 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -0.77
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4