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

• ChemBase ID: 520973
• Molecular Formular: C25H38ClN3O2
• Molecular Mass: 448.04112
• Monoisotopic Mass: 447.26525515
• SMILES: C(=O)(c1cc(c(OC2CCN(C3CCN(CC3)C(C)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C25H38ClN3O2/c1-18(2)28-13-9-21(10-14-28)29-15-11-22(12-16-29)31-24-8-7-19(17-23(24)26)25(30)27-20-5-3-4-6-20/h7-8,17-18,20-22H,3-6,9-16H2,1-2H3,(H,27,30)
• InChIKey: VABWDZYUFRDIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[1-(propan-2-yl)piperidin-4-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(1-isopropylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-[(1'-isopropyl-1,4'-bipiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4667969
• LogD (pH = 7.4): 1.09907
• Log P: 3.6756327
• Molar Refractivity: 127.7839 cm^3
• Polarizability: 49.73587 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -5.41
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5