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

• ChemBase ID: 668901
• Molecular Formular: C25H32ClN3O2
• Molecular Mass: 441.99348
• Monoisotopic Mass: 441.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(C(Cc3cnccc3)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C25H32ClN3O2/c1-18(15-19-5-4-12-27-17-19)29-13-10-22(11-14-29)31-24-9-8-20(16-23(24)26)25(30)28-21-6-2-3-7-21/h4-5,8-9,12,16-18,21-22H,2-3,6-7,10-11,13-15H2,1H3,(H,28,30)
• InChIKey: UYVPZNWTKYYVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1408242
• LogD (pH = 7.4): 2.890637
• Log P: 4.0874805
• Molar Refractivity: 124.7949 cm^3
• Polarizability: 48.348583 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: 4.12
• LOG S: -5.53
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7