1-(carbamoylmethyl)-N-[1-(3-methylphenyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 354740
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(c2cc(ccc2)C)CCC(NC(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-15-3-2-4-18(13-15)24-11-7-17(8-12-24)22-20(26)16-5-9-23(10-6-16)14-19(21)25/h2-4,13,16-17H,5-12,14H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: SJXQHKYROKCOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5965805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3391254
• LogD (pH = 7.4): 0.5058569
• Log P: 0.782402
• Molar Refractivity: 103.9865 cm^3
• Polarizability: 39.660095 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -2.44
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5