1-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 639926
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H32N4O2/c1-2-3-9-21(27)25-14-10-20(11-15-25)26-13-6-7-18(17-26)22(28)24-16-19-8-4-5-12-23-19/h2-5,8,12,18,20H,6-7,9-11,13-17H2,1H3,(H,24,28)/b3-2+
• InChIKey: UBWHDTJZCPZVGV-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(3E)-pent-3-enoyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.487074
• LogD (pH = 7.4): -1.1723572
• Log P: 0.9056456
• Molar Refractivity: 111.5362 cm^3
• Polarizability: 42.977688 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -1.76
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6