(3R)-3,4,4-trimethyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 553021
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(c2ncc(C(=O)N3CCCCC3)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@](C(C1)(C)C)(C)O)N1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-17(2)12-21(13-18(17,3)23)15-8-7-14(11-19-15)16(22)20-9-5-4-6-10-20/h7-8,11,23H,4-6,9-10,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: FVVIZFLFOVDDCN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-[5-(1-piperidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0355012
• LogD (pH = 7.4): 2.1156533
• Log P: 2.116785
• Molar Refractivity: 91.9134 cm^3
• Polarizability: 34.666058 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: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.52
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2