2-(1-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-yl)ethan-1-ol

• ChemBase ID: 705668
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)CCO)cc2)CC(COC)CCC1
• Canonical SMILES: OCCC1CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)COC
• InChI: InChI=1S/C20H31N3O3/c1-26-15-17-3-2-9-23(14-17)20(25)18-4-5-19(21-13-18)22-10-6-16(7-11-22)8-12-24/h4-5,13,16-17,24H,2-3,6-12,14-15H2,1H3
• InChIKey: OLCLMRJLTDUYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-yl)ethanol
• Synonyms: 2-[1-(5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)-4-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.086569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2772931
• LogD (pH = 7.4): 1.3634601
• Log P: 1.364686
• Molar Refractivity: 103.93 cm^3
• Polarizability: 39.049774 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -4.74
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5