methyl 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase ID: 824144
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H22N2O4/c1-12-3-4-13(18-11-12)17(22)7-9-19(10-8-17)14(20)16(5-6-16)15(21)23-2/h3-4,11,22H,5-10H2,1-2H3
• InChIKey: DLSWNCQPGYASEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• Synonyms: methyl 1-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}cyclopropanecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6197717
• LogD (pH = 7.4): 0.73662823
• Log P: 0.7383617
• Molar Refractivity: 83.3846 cm^3
• Polarizability: 32.627003 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.75
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4