2-(carbamoylamino)-N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 835490
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(NCC(=O)NCC1CN(Cc2cc(c(cc2)C)C)CCC1)N
• Canonical SMILES: O=C(CNC(=O)N)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-5-6-15(8-14(13)2)11-22-7-3-4-16(12-22)9-20-17(23)10-21-18(19)24/h5-6,8,16H,3-4,7,9-12H2,1-2H3,(H,20,23)(H3,19,21,24)
• InChIKey: SLTOKOBJELSDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93114
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1789424
• LogD (pH = 7.4): -0.59787285
• Log P: 1.0348384
• Molar Refractivity: 95.7081 cm^3
• Polarizability: 36.621372 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.82
• LOG S: -2.33
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6