(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 739221
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(nccc1CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)20-21-7-5-15(22-20)10-23-8-6-16(17(24)11-23)14-3-4-18-19(9-14)26-12-25-18/h3-5,7,9,13,16-17,24H,6,8,10-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: XWQDADVVFHZTGD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3251616
• LogD (pH = 7.4): 2.6650248
• Log P: 2.8004313
• Molar Refractivity: 98.4056 cm^3
• Polarizability: 38.4309 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -2.5
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 4