3-{4-[2-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine

• ChemBase ID: 407954
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H29N3O4/c1-30-20-7-5-13-27(17-20)24(29)21-8-2-3-9-22(21)31-19-10-14-26(15-11-19)23(28)18-6-4-12-25-16-18/h2-4,6,8-9,12,16,19-20H,5,7,10-11,13-15,17H2,1H3
• InChIKey: UNKBBJDOXXHEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-{4-[2-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• Synonyms: 3-[(4-{2-[(3-methoxy-1-piperidinyl)carbonyl]phenoxy}-1-piperidinyl)carbonyl]pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4174128
• LogD (pH = 7.4): 1.4222958
• Log P: 1.4223585
• Molar Refractivity: 117.8836 cm^3
• Polarizability: 44.876495 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -3.77