(1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxamide

• ChemBase ID: 406192
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c1(C(C(=O)NC[C@H]2CC[C@H](C(=O)N)CC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N)C
• InChI: InChI=1S/C19H29N3O2/c1-13-5-4-6-16(11-13)17(22(2)3)19(24)21-12-14-7-9-15(10-8-14)18(20)23/h4-6,11,14-15,17H,7-10,12H2,1-3H3,(H2,20,23)(H,21,24)/t14-,15-,17?
• InChIKey: VWXZZYKTXLEJQX-SWHGDLNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxamide
• Synonyms: trans-4-({[(dimethylamino)(3-methylphenyl)acetyl]amino}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20819043
• LogD (pH = 7.4): 1.7832175
• Log P: 2.0648222
• Molar Refractivity: 95.9978 cm^3
• Polarizability: 37.400696 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.89
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6