3-chloro-4-({1-[(4-chlorophenyl)methyl]piperidin-4-yl}oxy)-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase ID: 522481
• Molecular Formular: C23H29Cl2N3O2
• Molecular Mass: 450.40126
• Monoisotopic Mass: 449.16368254
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccc(Cl)cc3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29Cl2N3O2/c1-27(2)14-11-26-23(29)18-5-8-22(21(25)15-18)30-20-9-12-28(13-10-20)16-17-3-6-19(24)7-4-17/h3-8,15,20H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: AXILFVRCLCHJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-({1-[(4-chlorophenyl)methyl]piperidin-4-yl}oxy)-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 3-chloro-4-({1-[(4-chlorophenyl)methyl]piperidin-4-yl}oxy)-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 3-chloro-4-{[1-(4-chlorobenzyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0465747
• LogD (pH = 7.4): 2.353746
• Log P: 3.867904
• Molar Refractivity: 124.1887 cm^3
• Polarizability: 47.92068 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -4.86
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7