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

• ChemBase ID: 483689
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(C2CCN(C/C(=C/C)/C)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)\C
• InChI: InChI=1S/C22H34N4O/c1-3-18(2)17-25-11-8-21(9-12-25)26-13-6-20(7-14-26)22(27)24-16-19-5-4-10-23-15-19/h3-5,10,15,20-21H,6-9,11-14,16-17H2,1-2H3,(H,24,27)/b18-3+
• InChIKey: FJXFTJNELXGKMQ-JFQJCAQQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6881104
• LogD (pH = 7.4): -1.1726152
• Log P: 1.5748664
• Molar Refractivity: 112.1139 cm^3
• Polarizability: 43.309254 Å^3
• Polar Surface Area: 48.47 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: 1.18
• LOG S: -2.6
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6