3-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 476979
• Molecular Formular: C21H23ClN2O2
• Molecular Mass: 370.87252
• Monoisotopic Mass: 370.14480567
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H23ClN2O2/c1-23(2)19-10-4-7-16(13-19)21(26)24-11-5-8-17(14-24)20(25)15-6-3-9-18(22)12-15/h3-4,6-7,9-10,12-13,17H,5,8,11,14H2,1-2H3
• InChIKey: NWXBEDVRBDTJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: (3-chlorophenyl){1-[3-(dimethylamino)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.240095
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9592857
• LogD (pH = 7.4): 3.9664912
• Log P: 3.966584
• Molar Refractivity: 106.2082 cm^3
• Polarizability: 39.813896 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.22
• LOG S: -5.28
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3