3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 598039
• Molecular Formular: C19H29ClN4O3
• Molecular Mass: 396.91156
• Monoisotopic Mass: 396.19281849
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)NC)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CNC(=O)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H29ClN4O3/c1-21-18(25)13-24-9-6-15(7-10-24)27-17-5-4-14(12-16(17)20)19(26)22-8-11-23(2)3/h4-5,12,15H,6-11,13H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: KMAFKBMQZFGVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -3.5
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 107.5748 cm^3
• Polarizability: 41.38632 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.237852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.002504
• LogD (pH = 7.4): -0.8627301
• Log P: 0.43410298