methyl N-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)carbamate

• ChemBase ID: 854976
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CNC(=O)OC)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C17H24N2O4/c1-23-17(22)18-12-16(21)19-10-3-2-6-14(19)9-8-13-5-4-7-15(20)11-13/h4-5,7,11,14,20H,2-3,6,8-10,12H2,1H3,(H,18,22)
• InChIKey: COMNKBKUINFCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)carbamate
• IUPAC Traditional name: methyl N-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)carbamate
• Synonyms: methyl (2-{2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9952959
• LogD (pH = 7.4): 1.9916464
• Log P: 1.9953426
• Molar Refractivity: 86.4481 cm^3
• Polarizability: 33.594837 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -2.93
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6