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

• ChemBase ID: 398037
• Molecular Formular: C24H35ClN4O2
• Molecular Mass: 447.0133
• Monoisotopic Mass: 446.24485406
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C24H35ClN4O2/c1-5-28(15-16-29-12-6-11-26-29)23(30)19-7-8-22(21(25)17-19)31-20-9-13-27(14-10-20)18-24(2,3)4/h6-8,11-12,17,20H,5,9-10,13-16,18H2,1-4H3
• InChIKey: SRMBWFDBTHRXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.67843443
• LogD (pH = 7.4): 2.1887457
• Log P: 3.9531107
• Molar Refractivity: 137.5322 cm^3
• Polarizability: 48.706028 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.22
• LOG S: -4.77
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8