methyl 4-{[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate

• ChemBase ID: 692446
• Molecular Formular: C24H29ClN2O3
• Molecular Mass: 428.95166
• Monoisotopic Mass: 428.18667048
• SMILES: C(=O)(c1ccc(CN2CCC(CCC(=O)NCc3cc(Cl)ccc3)CC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-30-24(29)21-8-5-19(6-9-21)17-27-13-11-18(12-14-27)7-10-23(28)26-16-20-3-2-4-22(25)15-20/h2-6,8-9,15,18H,7,10-14,16-17H2,1H3,(H,26,28)
• InChIKey: UYCSQLDPJOQBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-[(4-{3-[(3-chlorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2289447
• LogD (pH = 7.4): 2.871009
• Log P: 4.369652
• Molar Refractivity: 120.3203 cm^3
• Polarizability: 46.618523 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -5.42
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8