(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-ol

• ChemBase ID: 475569
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(nc(ccn1)NC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O3/c1-18-16-4-6-19-17(20-16)21-7-5-12(13(22)9-21)11-2-3-14-15(8-11)24-10-23-14/h2-4,6,8,12-13,22H,5,7,9-10H2,1H3,(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: BXMKPCKUVZFQTQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451919
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.58340174
• LogD (pH = 7.4): 1.6495063
• Log P: 1.8012738
• Molar Refractivity: 91.4412 cm^3
• Polarizability: 33.76432 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.97
• LOG S: -4.13
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 3