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

• ChemBase ID: 382754
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C19H30N4O2/c1-21-7-4-8-22(10-9-21)12-16-11-17(15-24)14-23(13-16)19(25)18-5-2-3-6-20-18/h2-3,5-6,16-17,24H,4,7-15H2,1H3/t16-,17+/m1/s1
• InChIKey: LFHLULHDNZAPNF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4300585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8227572
• LogD (pH = 7.4): -2.2901452
• Log P: -0.15469
• Molar Refractivity: 99.7882 cm^3
• Polarizability: 38.424095 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.97
• LOG S: -2.21
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4