4-{3-[3-(methoxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 522098
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-19(2,22)10-9-15-6-4-8-17(12-15)18(21)20-11-5-7-16(13-20)14-23-3/h4,6,8,12,16,22H,5,7,9-11,13-14H2,1-3H3
• InChIKey: SMBDYHXFPIOXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(methoxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[3-(methoxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(3-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3976133
• LogD (pH = 7.4): 2.3976135
• Log P: 2.3976135
• Molar Refractivity: 93.3534 cm^3
• Polarizability: 35.761574 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.57
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6