(3R)-3,4,4-trimethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 753320
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(CC([C@](C1)(O)C)(C)C)C1CCN(C(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H27N3O2/c1-17(2)12-21(13-18(17,3)23)15-6-9-20(10-7-15)16(22)14-5-4-8-19-11-14/h4-5,8,11,15,23H,6-7,9-10,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: CZAZZIUUTXUNSI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-[1-(3-pyridinylcarbonyl)-4-piperidinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8142636
• LogD (pH = 7.4): -1.575972
• Log P: 0.59072363
• Molar Refractivity: 90.4804 cm^3
• Polarizability: 35.05089 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -1.88
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2