1-[1-(propan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 540191
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(C2CCN(CC2)C(C)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(C)C)NCc1cccnc1
• InChI: InChI=1S/C20H32N4O/c1-16(2)23-12-7-19(8-13-23)24-10-5-18(6-11-24)20(25)22-15-17-4-3-9-21-14-17/h3-4,9,14,16,18-19H,5-8,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: ZMDUSRZILKEUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-isopropyl-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): -4.5471573
• LogD (pH = 7.4): -1.923931
• Log P: 0.9870034
• Molar Refractivity: 102.1631 cm^3
• Polarizability: 39.85927 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: 0.32
• LOG S: -1.87
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4