(1-{[(4-methoxy-4-methylpentan-2-yl)amino]methyl}cyclopentyl)methanol

• ChemBase ID: 410117
• Molecular Formular: C14H29NO2
• Molecular Mass: 243.38556
• Monoisotopic Mass: 243.21982917
• SMILES: C1(CNC(CC(OC)(C)C)C)(CO)CCCC1
• Canonical SMILES: COC(CC(NCC1(CO)CCCC1)C)(C)C
• InChI: InChI=1S/C14H29NO2/c1-12(9-13(2,3)17-4)15-10-14(11-16)7-5-6-8-14/h12,15-16H,5-11H2,1-4H3
• InChIKey: WCKCZWSRJQWMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[(4-methoxy-4-methylpentan-2-yl)amino]methyl}cyclopentyl)methanol
• IUPAC Traditional name: (1-{[(4-methoxy-4-methylpentan-2-yl)amino]methyl}cyclopentyl)methanol
• Synonyms: (1-{[(3-methoxy-1,3-dimethylbutyl)amino]methyl}cyclopentyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5303268
• LogD (pH = 7.4): -1.0612541
• Log P: 1.7007768
• Molar Refractivity: 71.3949 cm^3
• Polarizability: 28.625082 Å^3
• Polar Surface Area: 41.49 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: 2.32
• LOG S: -1.95
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7