N-[(2-chlorophenyl)methyl]-3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 612380
• Molecular Formular: C24H30ClN3O2
• Molecular Mass: 427.9669
• Monoisotopic Mass: 427.2026549
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C24H30ClN3O2/c1-27(2)21-10-5-9-19(15-21)24(30)28-14-6-7-18(17-28)12-13-23(29)26-16-20-8-3-4-11-22(20)25/h3-5,8-11,15,18H,6-7,12-14,16-17H2,1-2H3,(H,26,29)
• InChIKey: URTJMHAMGWCYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[3-(dimethylamino)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9014668
• LogD (pH = 7.4): 3.9086752
• Log P: 3.908768
• Molar Refractivity: 122.9757 cm^3
• Polarizability: 46.494045 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -6.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6