3-chloro-N-(cyclopropylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 836408
• Molecular Formular: C17H23ClN2O4S
• Molecular Mass: 386.89352
• Monoisotopic Mass: 386.10670591
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC3CC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCC1CC1
• InChI: InChI=1S/C17H23ClN2O4S/c1-25(22,23)20-8-6-14(7-9-20)24-16-5-4-13(10-15(16)18)17(21)19-11-12-2-3-12/h4-5,10,12,14H,2-3,6-9,11H2,1H3,(H,19,21)
• InChIKey: SRBXYCUBYWBCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(cyclopropylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-chloro-N-(cyclopropylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• Synonyms: 3-chloro-N-(cyclopropylmethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6878395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0232519
• LogD (pH = 7.4): 1.0232521
• Log P: 1.0232521
• Molar Refractivity: 96.5664 cm^3
• Polarizability: 38.08953 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -5.09
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5