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

• ChemBase ID: 314941
• Molecular Formular: C22H34ClN3O2
• Molecular Mass: 407.97726
• Monoisotopic Mass: 407.23395502
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCCC3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCCC1)C
• InChI: InChI=1S/C22H34ClN3O2/c1-25(2)14-11-24-22(27)18-7-8-21(20(23)15-18)28-19-9-12-26(13-10-19)16-17-5-3-4-6-17/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3,(H,24,27)
• InChIKey: XRNAHZNBWBPOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0776734
• LogD (pH = 7.4): -0.08981357
• Log P: 3.2091007
• Molar Refractivity: 115.9153 cm^3
• Polarizability: 44.94064 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: 4.07
• LOG S: -4.1
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7