1-(4-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 555508
• Molecular Formular: C22H26ClN3O
• Molecular Mass: 383.91434
• Monoisotopic Mass: 383.17644015
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H26ClN3O/c23-18-9-7-17(8-10-18)22(11-4-12-22)21(27)25-20-6-3-14-26(16-20)15-19-5-1-2-13-24-19/h1-2,5,7-10,13,20H,3-4,6,11-12,14-16H2,(H,25,27)
• InChIKey: MQYHDCBASSFODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.608402
• LogD (pH = 7.4): 3.7132933
• Log P: 3.7840972
• Molar Refractivity: 107.9274 cm^3
• Polarizability: 42.4133 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -4.57
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5