4-[2-({4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase ID: 449709
• Molecular Formular: C23H34N4O2S
• Molecular Mass: 430.60666
• Monoisotopic Mass: 430.24024735
• SMILES: N1(C(=O)C2CC=CCC2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)C1CCC=CC1
• InChI: InChI=1S/C23H34N4O2S/c1-18-16-24-23(30-15-12-26-10-13-29-14-11-26)25-21(18)20-8-5-9-27(17-20)22(28)19-6-3-2-4-7-19/h2-3,16,19-20H,4-15,17H2,1H3
• InChIKey: DVSQWQKULQAMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-({4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• Synonyms: 4-[2-({4-[1-(3-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4261618
• LogD (pH = 7.4): 3.1392636
• Log P: 3.162997
• Molar Refractivity: 124.519 cm^3
• Polarizability: 47.527016 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.61
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6