(4S)-3,3,4-trimethyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-ol

• ChemBase ID: 825661
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccnc(c1)N1CC[C@](C(C1)(C)C)(C)O)N1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-17(2)13-21(11-7-18(17,3)23)15-12-14(6-8-19-15)16(22)20-9-4-5-10-20/h6,8,12,23H,4-5,7,9-11,13H2,1-3H3/t18-/m0/s1
• InChIKey: UUTWRNPNYXTTOI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 34.666462 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.504039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6768743
• LogD (pH = 7.4): 1.7314309
• Log P: 1.7321761
• Molar Refractivity: 92.1778 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.45