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

• ChemBase ID: 685009
• Molecular Formular: C21H32ClN3O
• Molecular Mass: 377.95128
• Monoisotopic Mass: 377.22339034
• SMILES: N1(C/C(=C/c2ccccc2)/Cl)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C/C(=C/c1ccccc1)/Cl)C
• InChI: InChI=1S/C21H32ClN3O/c1-24(2)15-12-23-21(26)9-8-18-10-13-25(14-11-18)17-20(22)16-19-6-4-3-5-7-19/h3-7,16,18H,8-15,17H2,1-2H3,(H,23,26)/b20-16-
• InChIKey: NFVJSMJICUESFP-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.475754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.092791
• LogD (pH = 7.4): 1.3374133
• Log P: 2.90298
• Molar Refractivity: 111.9315 cm^3
• Polarizability: 43.14645 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -2.94
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8