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

• ChemBase ID: 828074
• Molecular Formular: C22H32ClN5O2
• Molecular Mass: 433.97478
• Monoisotopic Mass: 433.22445297
• SMILES: c1(n(ccn1)CC)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H32ClN5O2/c1-4-28-14-10-24-21(28)16-27-11-7-18(8-12-27)30-20-6-5-17(15-19(20)23)22(29)25-9-13-26(2)3/h5-6,10,14-15,18H,4,7-9,11-13,16H2,1-3H3,(H,25,29)
• InChIKey: YDZBOQOBRHMZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3235188
• LogD (pH = 7.4): 0.55980754
• Log P: 1.7990398
• Molar Refractivity: 121.311 cm^3
• Polarizability: 46.48068 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -3.79
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7