{1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase ID: 411289
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C21H32N2O3/c1-15-11-18(12-16(2)20(15)26-3)21(25)23-8-4-5-19(13-23)22-9-6-17(14-24)7-10-22/h11-12,17,19,24H,4-10,13-14H2,1-3H3
• InChIKey: CCYVIKYRRBHSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• Synonyms: [1'-(4-methoxy-3,5-dimethylbenzoyl)-1,3'-bipiperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.467189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57293135
• LogD (pH = 7.4): 1.1510595
• Log P: 2.403279
• Molar Refractivity: 105.248 cm^3
• Polarizability: 40.15279 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.7