N-tert-butyl-5-chloro-2-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 429124
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(C(Cc3cnccc3)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)C(Cc1cccnc1)C
• InChI: InChI=1S/C24H32ClN3O2/c1-17(14-18-6-5-11-26-16-18)28-12-9-20(10-13-28)30-22-8-7-19(25)15-21(22)23(29)27-24(2,3)4/h5-8,11,15-17,20H,9-10,12-14H2,1-4H3,(H,27,29)
• InChIKey: CJDBVGQVHBUBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-chloro-2-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-tert-butyl-5-chloro-2-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-(tert-butyl)-5-chloro-2-({1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9366455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83487254
• LogD (pH = 7.4): 2.583221
• Log P: 3.7867384
• Molar Refractivity: 122.1873 cm^3
• Polarizability: 47.210804 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -5.06
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7