N-cyclopentyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 604810
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CCCC1
• InChI: InChI=1S/C22H34N4O/c27-22(24-20-5-1-2-6-20)19-4-3-13-26(17-19)21-9-14-25(15-10-21)16-18-7-11-23-12-8-18/h7-8,11-12,19-21H,1-6,9-10,13-17H2,(H,24,27)
• InChIKey: XYURVSKGDAZLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopentyl-1'-(4-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.938831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9506743
• LogD (pH = 7.4): -0.9499905
• Log P: 1.7242297
• Molar Refractivity: 109.2549 cm^3
• Polarizability: 42.81407 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -2.64
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5