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

• ChemBase ID: 663697
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)17-9-11-20(12-10-17)24-21-8-5-13-25(15-21)22(26)18-6-4-7-19(14-18)23(27)28-3/h4,6-7,9-12,14,16,21,24H,5,8,13,15H2,1-3H3
• InChIKey: JLIKODDSWLOVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}benzoate
• Synonyms: methyl 3-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.159303
• LogD (pH = 7.4): 4.2583656
• Log P: 4.259788
• Molar Refractivity: 112.6399 cm^3
• Polarizability: 42.236588 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -6.25
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4