4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-2-(propan-2-yl)pyrimidine

• ChemBase ID: 692078
• Molecular Formular: C20H27N3S
• Molecular Mass: 341.51348
• Monoisotopic Mass: 341.19256888
• SMILES: n1c(nccc1CN1CCC(Sc2cc(ccc2)C)CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H27N3S/c1-15(2)20-21-10-7-17(22-20)14-23-11-8-18(9-12-23)24-19-6-4-5-16(3)13-19/h4-7,10,13,15,18H,8-9,11-12,14H2,1-3H3
• InChIKey: NLRVOBUZYIWADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine
• Synonyms: 2-isopropyl-4-({4-[(3-methylphenyl)thio]-1-piperidinyl}methyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9498055
• LogD (pH = 7.4): 4.4001446
• Log P: 4.587403
• Molar Refractivity: 103.9881 cm^3
• Polarizability: 40.264458 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -3.74
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5