(7-methoxy-3,7-dimethyloctyl)({2-[4-(propan-2-yl)piperazin-1-yl]ethyl})amine

• ChemBase ID: 402290
• Molecular Formular: C20H43N3O
• Molecular Mass: 341.57492
• Monoisotopic Mass: 341.34061301
• SMILES: N1(CCN(CC1)CCNCCC(CCCC(OC)(C)C)C)C(C)C
• Canonical SMILES: COC(CCCC(CCNCCN1CCN(CC1)C(C)C)C)(C)C
• InChI: InChI=1S/C20H43N3O/c1-18(2)23-16-14-22(15-17-23)13-12-21-11-9-19(3)8-7-10-20(4,5)24-6/h18-19,21H,7-17H2,1-6H3
• InChIKey: KHGCOJZEDFXXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methoxy-3,7-dimethyloctyl)({2-[4-(propan-2-yl)piperazin-1-yl]ethyl})amine
• IUPAC Traditional name: [2-(4-isopropylpiperazin-1-yl)ethyl](7-methoxy-3,7-dimethyloctyl)amine
• Synonyms: N-[2-(4-isopropyl-1-piperazinyl)ethyl]-7-methoxy-3,7-dimethyl-1-octanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.980275
• LogD (pH = 7.4): -0.7209628
• Log P: 3.2944922
• Molar Refractivity: 105.8921 cm^3
• Polarizability: 42.144386 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.02
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 12