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

• ChemBase ID: 464034
• Molecular Formular: C23H36ClN3O2
• Molecular Mass: 422.00384
• Monoisotopic Mass: 421.24960509
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCCCC3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCCCC1)C
• InChI: InChI=1S/C23H36ClN3O2/c1-26(2)15-12-25-23(28)19-8-9-22(21(24)16-19)29-20-10-13-27(14-11-20)17-18-6-4-3-5-7-18/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3,(H,25,28)
• InChIKey: YBYLUGRKLXCKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(cyclohexylmethyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(cyclohexylmethyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 3-chloro-4-{[1-(cyclohexylmethyl)-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): -2.6408446
• LogD (pH = 7.4): 0.3186217
• Log P: 3.6536696
• Molar Refractivity: 120.5163 cm^3
• Polarizability: 46.7814 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: 4.63
• LOG S: -4.46
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7