2-{4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 506547
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N4O3/c1-14-17(26-12-11-25-14)18(24)23-10-5-16(13-23)15-3-8-22(9-4-15)19-20-6-2-7-21-19/h2,6-7,15-16H,3-5,8-13H2,1H3
• InChIKey: FBPVTCBXLIDEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-(4-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.580361
• LogD (pH = 7.4): 0.58258504
• Log P: 0.58261347
• Molar Refractivity: 101.0005 cm^3
• Polarizability: 37.497326 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -4.65
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3