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

• ChemBase ID: 695150
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1ccncc1
• Canonical SMILES: OC1(CCCN(C1)Cc1ccncc1)CN1CCCC1
• InChI: InChI=1S/C16H25N3O/c20-16(13-18-9-1-2-10-18)6-3-11-19(14-16)12-15-4-7-17-8-5-15/h4-5,7-8,20H,1-3,6,9-14H2
• InChIKey: FFFMWUUHAIPIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9759662
• LogD (pH = 7.4): -1.797097
• Log P: 0.82064337
• Molar Refractivity: 81.397 cm^3
• Polarizability: 31.903051 Å^3
• Polar Surface Area: 39.6 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: 0.95
• LOG S: 0.29
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4