1-(carbamoylmethyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 448630
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C1(C(=O)NCC2(CCN(CC2)C)c2ccccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)C1CCCN(C1)CC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-24-12-9-21(10-13-24,18-7-3-2-4-8-18)16-23-20(27)17-6-5-11-25(14-17)15-19(22)26/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: CXFLNZVCEURKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.725484
• LogD (pH = 7.4): -1.4014202
• Log P: 0.50617343
• Molar Refractivity: 107.6039 cm^3
• Polarizability: 41.96269 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.43
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6