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

• ChemBase ID: 666568
• Molecular Formular: C24H38ClN3O2
• Molecular Mass: 436.03042
• Monoisotopic Mass: 435.26525515
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCCN1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)NCCCN1CCCC1
• InChI: InChI=1S/C24H38ClN3O2/c1-24(2,3)18-28-15-9-20(10-16-28)30-22-8-7-19(17-21(22)25)23(29)26-11-6-14-27-12-4-5-13-27/h7-8,17,20H,4-6,9-16,18H2,1-3H3,(H,26,29)
• InChIKey: KXXMVOZWLRVKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.691018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.979167
• LogD (pH = 7.4): -0.053410616
• Log P: 3.6274474
• Molar Refractivity: 125.32 cm^3
• Polarizability: 48.62259 Å^3
• Polar Surface Area: 44.81 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: 4.86
• LOG S: -4.65
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9