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

• ChemBase ID: 709662
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: N1(C(=O)c2[nH]nnc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C16H28N6O2/c1-20-3-2-4-21(6-5-20)9-13-7-14(12-23)11-22(10-13)16(24)15-8-17-19-18-15/h8,13-14,23H,2-7,9-12H2,1H3,(H,17,18,19)/t13-,14+/m1/s1
• InChIKey: YHSFNTKPHGPFGH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1533303
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.371777
• LogD (pH = 7.4): -3.4990914
• Log P: -3.4713707
• Molar Refractivity: 94.239 cm^3
• Polarizability: 35.293095 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.07
• LOG S: -1.2
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 4