5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase ID: 487862
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-17(13-21-20(22-14)23(2)3)19(25)24-11-6-5-10-18(24)15-8-7-9-16(12-15)26-4/h7-9,12-13,18H,5-6,10-11H2,1-4H3
• InChIKey: CSGARRMDLVMIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.741899
• LogD (pH = 7.4): 2.7428508
• Log P: 2.742863
• Molar Refractivity: 103.4482 cm^3
• Polarizability: 38.550076 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -4.15
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4