4-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane

• ChemBase ID: 866143
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c28-24(26-13-5-18-29-19-17-26)22-8-4-12-27(20-22)23-10-15-25(16-11-23)14-9-21-6-2-1-3-7-21/h1-3,6-7,22-23H,4-5,8-20H2
• InChIKey: TZSVHJMSOQHEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• IUPAC Traditional name: 4-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• Synonyms: 3-(1,4-oxazepan-4-ylcarbonyl)-1'-(2-phenylethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.490202
• LogD (pH = 7.4): -1.0824153
• Log P: 1.9409968
• Molar Refractivity: 118.5902 cm^3
• Polarizability: 46.173702 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -4.67
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5