4-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase ID: 692283
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H25N3O2/c20-10-15-4-6-16(7-5-15)19(24)22-12-17(18(13-22)14-23)11-21-8-2-1-3-9-21/h4-7,17-18,23H,1-3,8-9,11-14H2/t17-,18-/m1/s1
• InChIKey: HGSGVQPMOSGLLP-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
• Synonyms: 4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2910028
• LogD (pH = 7.4): -0.8581189
• Log P: 1.0319464
• Molar Refractivity: 94.6642 cm^3
• Polarizability: 35.935493 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.43
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4