2-(4-methylpentyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]morpholine

• ChemBase ID: 689509
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C21H35N3O/c1-18(2)6-5-8-21-17-24(14-15-25-21)20-9-12-23(13-10-20)16-19-7-3-4-11-22-19/h3-4,7,11,18,20-21H,5-6,8-10,12-17H2,1-2H3
• InChIKey: GKLTXNOHFDTKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpentyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]morpholine
• IUPAC Traditional name: 2-(4-methylpentyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]morpholine
• Synonyms: 2-(4-methylpentyl)-4-[1-(2-pyridinylmethyl)-4-piperidinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13723497
• LogD (pH = 7.4): 2.044018
• Log P: 3.1465702
• Molar Refractivity: 103.7416 cm^3
• Polarizability: 41.20207 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -2.52
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6