[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 435974
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)c2c[nH]cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C16H25N3O2/c20-12-15-11-19(16(21)13-4-5-17-8-13)10-14(15)9-18-6-2-1-3-7-18/h4-5,8,14-15,17,20H,1-3,6-7,9-12H2/t14-,15-/m1/s1
• InChIKey: ASZNIWIWEZAMKF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(1-piperidinylmethyl)-1-(1H-pyrrol-3-ylcarbonyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.069428
• LogD (pH = 7.4): -1.6406907
• Log P: 0.25573435
• Molar Refractivity: 83.7014 cm^3
• Polarizability: 31.822144 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.81
• LOG S: -1.94
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4