[(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 734852
• Molecular Formular: C17H25Cl2N3O
• Molecular Mass: 358.3059
• Monoisotopic Mass: 357.1374678
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(Cl)cncc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H25Cl2N3O/c18-16-6-20-7-17(19)15(16)11-22-9-13(14(10-22)12-23)8-21-4-2-1-3-5-21/h6-7,13-14,23H,1-5,8-12H2/t13-,14-/m1/s1
• InChIKey: DKJJFOLMJMIBMC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.6325446
• Log P: 1.8096715
• Molar Refractivity: 96.0662 cm^3
• Polarizability: 37.53054 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1078374

供应商提供(Chembridge)

• Log P: 2.18
• LOG S: -2.67
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1