(2R,5R)-N-(2-methoxy-6-methylphenyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide

• ChemBase ID: 744412
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)Nc2c(OC)cccc2C)C[C@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: C=CCN1C[C@@H](C)N(C[C@H]1C)C(=O)Nc1c(C)cccc1OC
• InChI: InChI=1S/C18H27N3O2/c1-6-10-20-11-15(4)21(12-14(20)3)18(22)19-17-13(2)8-7-9-16(17)23-5/h6-9,14-15H,1,10-12H2,2-5H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: CTCMLDKWKOCEDP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-N-(2-methoxy-6-methylphenyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• IUPAC Traditional name: (2R,5R)-N-(2-methoxy-6-methylphenyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• Synonyms: (2R*,5R*)-4-allyl-N-(2-methoxy-6-methylphenyl)-2,5-dimethylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.960478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3563284
• LogD (pH = 7.4): 2.8657293
• Log P: 3.0920324
• Molar Refractivity: 94.9459 cm^3
• Polarizability: 35.91562 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.02
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4