{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase ID: 439653
• Molecular Formular: C24H32ClNO3
• Molecular Mass: 417.96878
• Monoisotopic Mass: 417.20707157
• SMILES: c1(c(c(CN2CCC(CC2)(CO)CCCc2ccccc2)ccc1OC)Cl)OC
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C24H32ClNO3/c1-28-21-11-10-20(22(25)23(21)29-2)17-26-15-13-24(18-27,14-16-26)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,27H,6,9,12-18H2,1-2H3
• InChIKey: YFLUIABBMBRNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• Synonyms: [1-(2-chloro-3,4-dimethoxybenzyl)-4-(3-phenylpropyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.721495
• LogD (pH = 7.4): 4.4026537
• Log P: 4.827516
• Molar Refractivity: 119.1703 cm^3
• Polarizability: 46.602287 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -4.41
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7