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

• ChemBase ID: 855503
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CCC1)CCOC
• Canonical SMILES: COCCC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO3/c1-20(2,23)11-9-16-6-4-8-18(14-16)19(22)21-12-5-7-17(15-21)10-13-24-3/h4,6,8,14,17,23H,5,7,9-13,15H2,1-3H3
• InChIKey: ZXPBEWGOZUBWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[3-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(3-{[3-(2-methoxyethyl)-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): 2.8006253
• LogD (pH = 7.4): 2.8006256
• Log P: 2.8006256
• Molar Refractivity: 98.0532 cm^3
• Polarizability: 37.602978 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -3.02
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7