[(3S,5R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase ID: 633446
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C18H30N4O3/c1-13-7-17(20-14(2)19-13)18(24)22-10-15(8-16(11-22)12-23)9-21(3)5-6-25-4/h7,15-16,23H,5-6,8-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: DYYWJIBYLHSISE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• Synonyms: ((3S*,5R*)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4300585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.571391
• LogD (pH = 7.4): -2.0055254
• Log P: -0.20025057
• Molar Refractivity: 97.9533 cm^3
• Polarizability: 37.298687 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.71
• LOG S: -1.6
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7