4-(4-{[1-(4-chlorophenyl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase ID: 703222
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: C(=O)(c1ccc(N2CCC(NC(c3ccc(cc3)Cl)C)CC2)cc1)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C(NC1CCN(CC1)c1ccc(cc1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H28ClN3O/c1-16(17-4-8-19(23)9-5-17)24-20-12-14-26(15-13-20)21-10-6-18(7-11-21)22(27)25(2)3/h4-11,16,20,24H,12-15H2,1-3H3
• InChIKey: UERVVYQDSSTZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1-(4-chlorophenyl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-{[1-(4-chlorophenyl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• Synonyms: 4-(4-{[1-(4-chlorophenyl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57167614
• LogD (pH = 7.4): 1.518775
• Log P: 3.7681332
• Molar Refractivity: 113.351 cm^3
• Polarizability: 43.12236 Å^3
• Polar Surface Area: 35.58 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -5.29
• Polar Surface Area: 35.58 Å^2