1-[2-(morpholin-4-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 466261
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O3/c25-20(18-6-1-2-7-19(18)23-12-14-27-15-13-23)24-11-5-8-21(26,17-24)16-22-9-3-4-10-22/h1-2,6-7,26H,3-5,8-17H2
• InChIKey: QMOQDHWSDZMPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-(2-morpholin-4-ylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0474849
• LogD (pH = 7.4): -0.63185114
• Log P: 1.2844548
• Molar Refractivity: 107.3861 cm^3
• Polarizability: 40.73903 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -3.15
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 4