3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 398913
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C19H32N4O2/c1-14-18(15(2)21-20-14)5-6-19(25)23-11-16(9-17(12-23)13-24)10-22-7-3-4-8-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: LIKXWZQHPSVOIY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• Synonyms: [(3S*,5R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1641798
• LogD (pH = 7.4): -1.9122906
• Log P: 0.23569977
• Molar Refractivity: 101.0236 cm^3
• Polarizability: 38.342155 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.61
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6