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

• ChemBase ID: 707602
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)NC)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H28ClN3O3/c1-22-19(25)13-24-10-8-16(9-11-24)27-18-7-6-14(12-17(18)21)20(26)23-15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: PCOYNXCOZNIUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22140531
• LogD (pH = 7.4): 1.6125528
• Log P: 1.7701603
• Molar Refractivity: 105.9689 cm^3
• Polarizability: 40.9726 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.7
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6