(3R,4R)-3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-4-ol

• ChemBase ID: 684747
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: [C@@H]1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)O
• InChI: InChI=1S/C21H31N3O2/c1-22-10-7-20(25)19(15-22)21(26)24-9-4-8-23(11-12-24)18-13-16-5-2-3-6-17(16)14-18/h2-3,5-6,18-20,25H,4,7-15H2,1H3/t19-,20-/m1/s1
• InChIKey: IGYIQCWUIOOVET-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6501045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0898676
• LogD (pH = 7.4): -1.6153948
• Log P: 0.7758612
• Molar Refractivity: 104.5664 cm^3
• Polarizability: 40.49039 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -0.98
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 2