3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 722189
• Molecular Formular: C20H29ClN2O2
• Molecular Mass: 364.90946
• Monoisotopic Mass: 364.19175586
• SMILES: N1(Cc2cc(Cl)ccc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-18-4-1-3-17(13-18)15-23-10-8-16(9-11-23)6-7-20(24)22-14-19-5-2-12-25-19/h1,3-4,13,16,19H,2,5-12,14-15H2,(H,22,24)
• InChIKey: XHUWWOXHJKAWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(3-chlorobenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.780774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24453084
• LogD (pH = 7.4): 2.0062876
• Log P: 3.0602906
• Molar Refractivity: 101.9371 cm^3
• Polarizability: 39.939095 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -3.87
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7