N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 352665
• Molecular Formular: C24H39N3O3
• Molecular Mass: 417.58476
• Monoisotopic Mass: 417.29914212
• SMILES: N1(CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1)C(CCC(=C)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(CCC(=C)C)C)C(=O)NCCN(C)C
• InChI: InChI=1S/C24H39N3O3/c1-18(2)7-8-19(3)27-14-11-21(12-15-27)30-23-17-20(9-10-22(23)29-6)24(28)25-13-16-26(4)5/h9-10,17,19,21H,1,7-8,11-16H2,2-6H3,(H,25,28)
• InChIKey: UHCUPEOBSABLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-{[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3552446
• LogD (pH = 7.4): -0.27757272
• Log P: 2.9020863
• Molar Refractivity: 123.6492 cm^3
• Polarizability: 47.905087 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -3.19
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9