[(2E)-2-methylbut-2-en-1-yl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase ID: 771444
• Molecular Formular: C20H32N2
• Molecular Mass: 300.48148
• Monoisotopic Mass: 300.25654903
• SMILES: N1(CC(CN(C/C(=C/C)/C)CCc2ccccc2)CCC1)C
• Canonical SMILES: C/C=C(/CN(CC1CCCN(C1)C)CCc1ccccc1)\C
• InChI: InChI=1S/C20H32N2/c1-4-18(2)15-22(14-12-19-9-6-5-7-10-19)17-20-11-8-13-21(3)16-20/h4-7,9-10,20H,8,11-17H2,1-3H3/b18-4+
• InChIKey: CWFXSUWQNJAGCQ-JJPRUIFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-2-methylbut-2-en-1-yl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(2E)-2-methylbut-2-en-1-yl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• Synonyms: (2E)-2-methyl-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-2-buten-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4399067
• LogD (pH = 7.4): 1.0651076
• Log P: 4.0935135
• Molar Refractivity: 98.6442 cm^3
• Polarizability: 38.220287 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.32
• LOG S: -2.71
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7