1-{4-[4-(3-hydroxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one

• ChemBase ID: 502555
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC(O)CCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C21H30N2O5/c1-27-14-10-20(25)22-12-8-19(9-13-22)28-18-6-4-16(5-7-18)21(26)23-11-2-3-17(24)15-23/h4-7,17,19,24H,2-3,8-15H2,1H3
• InChIKey: QUNHRCRELUKWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(3-hydroxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC Traditional name: 1-{4-[4-(3-hydroxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one
• Synonyms: 1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20562093
• LogD (pH = 7.4): 0.20562114
• Log P: 0.20562115
• Molar Refractivity: 105.7716 cm^3
• Polarizability: 40.721054 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.21
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5