2-({4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 866128
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCC(C1)(CO)CC=C(C)C)C
• InChI: InChI=1S/C21H32N2O3/c1-17(2)9-11-21(16-25)10-4-12-23(15-21)20(26)18-5-7-19(8-6-18)22(3)13-14-24/h5-9,24-25H,4,10-16H2,1-3H3
• InChIKey: VENMYPFMWVKCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]phenyl}(methyl)amino)ethanol
• Synonyms: 2-[(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]carbonyl}phenyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9458475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2168005
• LogD (pH = 7.4): 2.2168932
• Log P: 2.2168944
• Molar Refractivity: 107.6387 cm^3
• Polarizability: 40.34747 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.7
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7