3-(1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 348485
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O2/c26-15-17-14-25(13-16(17)12-24-10-4-1-5-11-24)21(27)9-8-20-22-18-6-2-3-7-19(18)23-20/h2-3,6-7,16-17,26H,1,4-5,8-15H2,(H,22,23)/t16-,17-/m1/s1
• InChIKey: QXSMXDDQPVNQCS-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: [(3R*,4R*)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8140547
• LogD (pH = 7.4): -1.170461
• Log P: 0.752453
• Molar Refractivity: 105.9309 cm^3
• Polarizability: 42.325974 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.22
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6