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

• ChemBase ID: 579229
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(C(=O)c2[nH]ccc2)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]ccc1
• InChI: InChI=1S/C18H30N4O2/c1-20-6-3-7-21(9-8-20)11-15-10-16(14-23)13-22(12-15)18(24)17-4-2-5-19-17/h2,4-5,15-16,19,23H,3,6-14H2,1H3/t15-,16+/m1/s1
• InChIKey: JVQOIESSOMAWJJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0182924
• LogD (pH = 7.4): -2.5260944
• Log P: -0.32298267
• Molar Refractivity: 96.9534 cm^3
• Polarizability: 37.030075 Å^3
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.92
• LOG S: -1.31
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 4