1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase ID: 327196
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-16-22-19-6-2-3-7-20(19)25(16)14-21(27)24-12-17(10-18(13-24)15-26)11-23-8-4-5-9-23/h2-3,6-7,17-18,26H,4-5,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: TWFGGNWDOALZGE-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• Synonyms: [(3R*,5R*)-1-[(2-methyl-1H-benzimidazol-1-yl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4054697
• LogD (pH = 7.4): -1.5391817
• Log P: 0.62924963
• Molar Refractivity: 106.0189 cm^3
• Polarizability: 42.24534 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.98
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5