1-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 737055
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(C2CCN(CC2)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H28N4O/c1-21-9-6-17(7-10-21)22-11-4-16(5-12-22)18(23)20-14-15-3-2-8-19-13-15/h2-3,8,13,16-17H,4-7,9-12,14H2,1H3,(H,20,23)
• InChIKey: NZVDLOKHXYENGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-methyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.451838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.943778
• LogD (pH = 7.4): -2.525379
• Log P: 0.21362038
• Molar Refractivity: 92.9957 cm^3
• Polarizability: 36.172215 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -0.58
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4