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

• ChemBase ID: 534781
• Molecular Formular: C24H36N2O5
• Molecular Mass: 432.55304
• Monoisotopic Mass: 432.26242226
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC(CCC1)CCCO
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC(C1)CCCO
• InChI: InChI=1S/C24H36N2O5/c1-30-17-12-23(28)25-14-10-22(11-15-25)31-21-8-6-20(7-9-21)24(29)26-13-2-4-19(18-26)5-3-16-27/h6-9,19,22,27H,2-5,10-18H2,1H3
• InChIKey: JRWPANVLTOBKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.785685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0979561
• LogD (pH = 7.4): 1.0979563
• Log P: 1.0979563
• Molar Refractivity: 120.0124 cm^3
• Polarizability: 46.227478 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -4.16
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8