3-chloro-N-(4-{4-[(3-ethoxypropyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 442102
• Molecular Formular: C23H30ClN3O2
• Molecular Mass: 415.9562
• Monoisotopic Mass: 415.2026549
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCCOCC)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CCOCCCNC1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H30ClN3O2/c1-2-29-16-4-13-25-20-11-14-27(15-12-20)22-9-7-21(8-10-22)26-23(28)18-5-3-6-19(24)17-18/h3,5-10,17,20,25H,2,4,11-16H2,1H3,(H,26,28)
• InChIKey: YIWAIYHUPVRVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-{4-[(3-ethoxypropyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 3-chloro-N-(4-{4-[(3-ethoxypropyl)amino]piperidin-1-yl}phenyl)benzamide
• Synonyms: 3-chloro-N-(4-{4-[(3-ethoxypropyl)amino]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9915495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5538184
• LogD (pH = 7.4): 1.0160291
• Log P: 3.7907696
• Molar Refractivity: 121.6388 cm^3
• Polarizability: 45.84292 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.05
• LOG S: -5.81
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7