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

• ChemBase ID: 397089
• Molecular Formular: C22H30ClN3O2S
• Molecular Mass: 436.0105
• Monoisotopic Mass: 435.1747259
• SMILES: c1(c(ccs1)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1sccc1C)C
• InChI: InChI=1S/C22H30ClN3O2S/c1-16-8-13-29-21(16)15-26-10-6-18(7-11-26)28-20-5-4-17(14-19(20)23)22(27)24-9-12-25(2)3/h4-5,8,13-14,18H,6-7,9-12,15H2,1-3H3,(H,24,27)
• InChIKey: IKJZLYRDWYLNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2530353
• LogD (pH = 7.4): 1.1873343
• Log P: 3.6901622
• Molar Refractivity: 121.315 cm^3
• Polarizability: 46.472256 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: 4.03
• LOG S: -4.5
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7