N-methyl-2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase ID: 386747
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(CC(C(=O)NCC(=O)NC)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CNC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O2/c1-21-19(26)13-23-20(27)17-3-2-10-25(15-17)18-6-11-24(12-7-18)14-16-4-8-22-9-5-16/h4-5,8-9,17-18H,2-3,6-7,10-15H2,1H3,(H,21,26)(H,23,27)
• InChIKey: JXLTUFXEWVSSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC Traditional name: N-methyl-2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• Synonyms: N-[2-(methylamino)-2-oxoethyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.4095855
• LogD (pH = 7.4): -3.5068476
• Log P: -0.7357554
• Molar Refractivity: 105.6452 cm^3
• Polarizability: 41.064457 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -1.62
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6