1-(3-chlorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]piperazine

• ChemBase ID: 502895
• Molecular Formular: C23H28ClN3O
• Molecular Mass: 397.94092
• Monoisotopic Mass: 397.19209021
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H28ClN3O/c1-18-5-2-6-19(15-18)23(28)27-10-4-9-22(17-27)26-13-11-25(12-14-26)21-8-3-7-20(24)16-21/h2-3,5-8,15-16,22H,4,9-14,17H2,1H3
• InChIKey: UGAWRNACLJAHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-[1-(3-methylbenzoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5944474
• LogD (pH = 7.4): 4.242197
• Log P: 4.611153
• Molar Refractivity: 116.5547 cm^3
• Polarizability: 44.16407 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.05
• LOG S: -5.18
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3