3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 373082
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: N1(C/C(=C/c2ccccc2)/Cl)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C22H31ClN2O2/c23-20(15-19-5-2-1-3-6-19)17-25-12-10-18(11-13-25)8-9-22(26)24-16-21-7-4-14-27-21/h1-3,5-6,15,18,21H,4,7-14,16-17H2,(H,24,26)/b20-15-
• InChIKey: ISWLLVRUYIIHMH-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1953025
• LogD (pH = 7.4): 2.8770132
• Log P: 3.3029246
• Molar Refractivity: 112.1671 cm^3
• Polarizability: 43.419132 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -4.32
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8