3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide

• ChemBase ID: 340067
• Molecular Formular: C24H29ClN2O2
• Molecular Mass: 412.95226
• Monoisotopic Mass: 412.19175586
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H29ClN2O2/c1-18(28)22-6-2-5-21(14-22)17-27-12-10-19(11-13-27)8-9-24(29)26-16-20-4-3-7-23(25)15-20/h2-7,14-15,19H,8-13,16-17H2,1H3,(H,26,29)
• InChIKey: KLVKSFWHHRMQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• Synonyms: 3-[1-(3-acetylbenzyl)-4-piperidinyl]-N-(3-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3757411
• LogD (pH = 7.4): 3.1470628
• Log P: 3.9238222
• Molar Refractivity: 118.6978 cm^3
• Polarizability: 45.934082 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -4.98
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8