4-{6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase ID: 589894
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2cc(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H25N7O/c1-2-14(1)16-12-25(22-21-16)15-3-5-23(6-4-15)17-11-18(20-13-19-17)24-7-9-26-10-8-24/h11-15H,1-10H2
• InChIKey: AUNAGOPZRFROMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{6-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• Synonyms: 4-{6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-4-pyrimidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.7135978
• LogD (pH = 7.4): 1.8940922
• Log P: 2.0042708
• Molar Refractivity: 112.0531 cm^3
• Polarizability: 36.819572 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.82
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4