2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 567798
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H25N3O2/c20-10-17-5-1-2-6-18(17)19(24)22-12-15(9-16(13-22)14-23)11-21-7-3-4-8-21/h1-2,5-6,15-16,23H,3-4,7-9,11-14H2/t15-,16-/m1/s1
• InChIKey: YVEOEEWPJZYQMU-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3518221
• LogD (pH = 7.4): -1.0625615
• Log P: 1.0319464
• Molar Refractivity: 94.6642 cm^3
• Polarizability: 35.93805 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: -2.9
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4