(3R,4R)-4-(azepan-1-yl)-1-(2-phenylethyl)piperidin-3-ol

• ChemBase ID: 399177
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: [C@@H]1([C@@H](CN(CC1)CCc1ccccc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H30N2O/c22-19-16-20(14-10-17-8-4-3-5-9-17)15-11-18(19)21-12-6-1-2-7-13-21/h3-5,8-9,18-19,22H,1-2,6-7,10-16H2/t18-,19-/m1/s1
• InChIKey: NQZKQPJFGAFKIT-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-(2-phenylethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-(2-phenylethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(2-phenylethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1998825
• LogD (pH = 7.4): -0.1501391
• Log P: 2.83475
• Molar Refractivity: 92.6469 cm^3
• Polarizability: 36.437397 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -2.1
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4