(3S,4S)-4-[({[4-(pyridin-2-yl)phenyl]methyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 499834
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1c(c2ccc(cc2)CNC[C@H]2[C@H](O)CNCC2)cccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C18H23N3O/c22-18-13-19-10-8-16(18)12-20-11-14-4-6-15(7-5-14)17-3-1-2-9-21-17/h1-7,9,16,18-20,22H,8,10-13H2/t16-,18+/m0/s1
• InChIKey: YXJFQVGJVUAOHH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[({[4-(pyridin-2-yl)phenyl]methyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[({[4-(pyridin-2-yl)phenyl]methyl}amino)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-{[(4-pyridin-2-ylbenzyl)amino]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.980755
• LogD (pH = 7.4): -2.9388373
• Log P: 1.41801
• Molar Refractivity: 88.1504 cm^3
• Polarizability: 36.279797 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -1.33
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5