2-methoxyethyl N-{[(3S,4S)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate

• ChemBase ID: 439078
• Molecular Formular: C17H32N2O4
• Molecular Mass: 328.44698
• Monoisotopic Mass: 328.23620751
• SMILES: N1(C[C@H]([C@H](CNC(=O)OCCOC)CC1)O)C1CCCCCC1
• Canonical SMILES: COCCOC(=O)NC[C@@H]1CCN(C[C@H]1O)C1CCCCCC1
• InChI: InChI=1S/C17H32N2O4/c1-22-10-11-23-17(21)18-12-14-8-9-19(13-16(14)20)15-6-4-2-3-5-7-15/h14-16,20H,2-13H2,1H3,(H,18,21)/t14-,16+/m0/s1
• InChIKey: VCDWJRGURRDFBH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl N-{[(3S,4S)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate
• IUPAC Traditional name: 2-methoxyethyl N-{[(3S,4S)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate
• Synonyms: 2-methoxyethyl {[(3S*,4S*)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9980109
• LogD (pH = 7.4): -1.1032232
• Log P: 1.4636025
• Molar Refractivity: 89.1767 cm^3
• Polarizability: 35.344315 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -2.5
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7