1-(4-chlorobenzoyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase ID: 476070
• Molecular Formular: C18H28ClN3O
• Molecular Mass: 337.88742
• Monoisotopic Mass: 337.19209021
• SMILES: N1(C(=O)c2ccc(cc2)Cl)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C18H28ClN3O/c1-20(2)11-5-12-21(3)17-6-4-13-22(14-17)18(23)15-7-9-16(19)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3
• InChIKey: ACCYUCOGBPVYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(4-chlorobenzoyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• Synonyms: N-[1-(4-chlorobenzoyl)-3-piperidinyl]-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.918711
• LogD (pH = 7.4): -0.30758685
• Log P: 2.4380963
• Molar Refractivity: 97.8494 cm^3
• Polarizability: 37.60642 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -1.53
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5