[(3S,5R)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 648041
• Molecular Formular: C17H29N5O2S
• Molecular Mass: 367.50946
• Monoisotopic Mass: 367.20419619
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)c(nns1)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H29N5O2S/c1-13-16(25-19-18-13)17(24)22-10-14(8-15(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h14-15,23H,3-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SDALTEUBTWGUNL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430059
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1187587
• LogD (pH = 7.4): -2.563231
• Log P: -0.4703207
• Molar Refractivity: 100.9907 cm^3
• Polarizability: 38.071236 Å^3
• Polar Surface Area: 72.8 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: -1.05
• LOG S: -2.74
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4