3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide

• ChemBase ID: 585603
• Molecular Formular: C20H31ClN2O3
• Molecular Mass: 382.92474
• Monoisotopic Mass: 382.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCCO
• Canonical SMILES: OCCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H31ClN2O3/c1-20(2,3)14-23-10-7-16(8-11-23)26-18-6-5-15(13-17(18)21)19(25)22-9-4-12-24/h5-6,13,16,24H,4,7-12,14H2,1-3H3,(H,22,25)
• InChIKey: CKJQBFVKRUEHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-hydroxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.666338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76197857
• LogD (pH = 7.4): 0.7477372
• Log P: 2.5129035
• Molar Refractivity: 106.0522 cm^3
• Polarizability: 41.090153 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.55
• LOG S: -5.02
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8