1-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase ID: 728357
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C22H31N5O/c28-22(23-17-7-8-17)16-4-3-11-27(14-16)18-9-12-26(13-10-18)15-21-24-19-5-1-2-6-20(19)25-21/h1-2,5-6,16-18H,3-4,7-15H2,(H,23,28)(H,24,25)
• InChIKey: PDPBXNFPOCWDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• Synonyms: 1'-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.496028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4467762
• LogD (pH = 7.4): -1.184463
• Log P: 1.2597547
• Molar Refractivity: 110.4473 cm^3
• Polarizability: 44.35794 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.7
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5