3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 570878
• Molecular Formular: C18H25ClN2O5S
• Molecular Mass: 416.9195
• Monoisotopic Mass: 416.11727059
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC3OCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCC1CCCO1
• InChI: InChI=1S/C18H25ClN2O5S/c1-27(23,24)21-8-6-14(7-9-21)26-17-5-4-13(11-16(17)19)18(22)20-12-15-3-2-10-25-15/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,20,22)
• InChIKey: HIRFEAFDQKGBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6612637
• LogD (pH = 7.4): 0.6612639
• Log P: 0.6612639
• Molar Refractivity: 102.8791 cm^3
• Polarizability: 40.654858 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -4.86
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5