3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 524239
• Molecular Formular: C25H32ClN3O2
• Molecular Mass: 441.99348
• Monoisotopic Mass: 441.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C/C=C/c2ccccc2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C25H32ClN3O2/c1-28(2)18-14-27-25(30)21-10-11-24(23(26)19-21)31-22-12-16-29(17-13-22)15-6-9-20-7-4-3-5-8-20/h3-11,19,22H,12-18H2,1-2H3,(H,27,30)/b9-6+
• InChIKey: CHNVHIMLIJQTJB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4516021
• LogD (pH = 7.4): 2.0574512
• Log P: 3.873775
• Molar Refractivity: 129.7025 cm^3
• Polarizability: 49.57319 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -5.13
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8