1-(pyridin-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 627519
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(Cc2cnccc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cccnc1)CN1CCCC1
• InChI: InChI=1S/C16H25N3O/c20-16(14-19-8-1-2-9-19)5-10-18(11-6-16)13-15-4-3-7-17-12-15/h3-4,7,12,20H,1-2,5-6,8-11,13-14H2
• InChIKey: ZRJRZXJPHHIYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(pyridin-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.6178 cm^3
• Polarizability: 31.903309 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.330435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.229747
• LogD (pH = 7.4): -2.6511292
• Log P: 0.36324045

供应商提供(Chembridge)

• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: 0.56