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

• ChemBase ID: 569540
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[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)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H31N5O2/c1-24-7-4-8-25(10-9-24)12-16-11-17(15-27)14-26(13-16)21(28)20-18-5-2-3-6-19(18)22-23-20/h2-3,5-6,16-17,27H,4,7-15H2,1H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: XQEFDIBFBBFWEM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(1H-indazole-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(1H-indazole-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-1-(1H-indazol-3-ylcarbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.282742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2752366
• LogD (pH = 7.4): -1.7344497
• Log P: 0.053521235
• Molar Refractivity: 111.9602 cm^3
• Polarizability: 43.64192 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.54
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4