4-{4-[benzyl(2-hydroxyethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide

• ChemBase ID: 673884
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(N(Cc3ccccc3)CCO)CC2)cc1
• Canonical SMILES: OCCN(C1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O2/c1-23(25-10-6-3-7-11-25)30-29(34)26-12-14-27(15-13-26)31-18-16-28(17-19-31)32(20-21-33)22-24-8-4-2-5-9-24/h2-15,23,28,33H,16-22H2,1H3,(H,30,34)
• InChIKey: VVSBBZRGOXNIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[benzyl(2-hydroxyethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-{4-[benzyl(2-hydroxyethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide
• Synonyms: 4-{4-[benzyl(2-hydroxyethyl)amino]-1-piperidinyl}-N-(1-phenylethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.83
• LOG S: -5.6
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 9

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.010823
• LogD (pH = 7.4): 2.395833
• Log P: 4.3578315
• Molar Refractivity: 139.8491 cm^3
• Polarizability: 53.34424 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.371781
• H Acceptors: 4