N-({1-[2-chloro-5-(piperidin-1-yl)benzoyl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 738248
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: c1(C(=O)N2CCC(CNC(=O)C)CC2)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C20H28ClN3O2/c1-15(25)22-14-16-7-11-24(12-8-16)20(26)18-13-17(5-6-19(18)21)23-9-3-2-4-10-23/h5-6,13,16H,2-4,7-12,14H2,1H3,(H,22,25)
• InChIKey: XAMCPQCFCISPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-chloro-5-(piperidin-1-yl)benzoyl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[2-chloro-5-(piperidin-1-yl)benzoyl]piperidin-4-yl}methyl)acetamide
• Synonyms: N-({1-[2-chloro-5-(1-piperidinyl)benzoyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3152666
• LogD (pH = 7.4): 2.324203
• Log P: 2.3243182
• Molar Refractivity: 105.9488 cm^3
• Polarizability: 39.880238 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.04
• LOG S: -3.7
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4