1-[3-(dimethylamino)benzoyl]-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 331253
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-23(2)19-8-4-6-16(14-19)21(25)24-13-5-7-18(15-24)22-17-9-11-20(26-3)12-10-17/h4,6,8-12,14,18,22H,5,7,13,15H2,1-3H3
• InChIKey: OVZULIUHQXIWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)benzoyl]-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-[3-(dimethylamino)benzoyl]-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-[3-(dimethylamino)benzoyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5908742
• LogD (pH = 7.4): 2.9544554
• Log P: 2.9616745
• Molar Refractivity: 107.3156 cm^3
• Polarizability: 39.712955 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.98
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3