4-[(4-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 503797
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(C(=O)c2cc(OC3CCN(Cc4ccncc4)CC3)ccc2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O3/c1-29-18-20-7-14-27(17-20)24(28)21-3-2-4-23(15-21)30-22-8-12-26(13-9-22)16-19-5-10-25-11-6-19/h2-6,10-11,15,20,22H,7-9,12-14,16-18H2,1H3
• InChIKey: ZHUXBPUNCQQBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 4-[(4-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• Synonyms: 4-{[4-(3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7903392
• LogD (pH = 7.4): 0.973862
• Log P: 1.6659487
• Molar Refractivity: 117.8935 cm^3
• Polarizability: 45.386925 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -3.02
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6