methyl 4-({3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}amino)benzoate

• ChemBase ID: 582306
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O3/c1-25(16-14-18-7-4-3-5-8-18)21-9-6-15-26(17-21)23(28)24-20-12-10-19(11-13-20)22(27)29-2/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3,(H,24,28)
• InChIKey: UKKSZFJOXMGVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonylamino}benzoate
• Synonyms: methyl 4-[({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.641348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63788724
• LogD (pH = 7.4): 2.2431984
• Log P: 3.8255832
• Molar Refractivity: 116.0143 cm^3
• Polarizability: 43.96714 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -5.01
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6