ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 612125
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCCn1ncc(c1C)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C25H40N4O/c1-5-13-29-21(3)24(17-26-29)20-27(6-2)18-23-10-8-14-28(19-23)15-12-22-9-7-11-25(16-22)30-4/h7,9,11,16-17,23H,5-6,8,10,12-15,18-20H2,1-4H3
• InChIKey: RKUVYMPYKSXAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• Synonyms: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1488862
• LogD (pH = 7.4): 1.6243315
• Log P: 4.162629
• Molar Refractivity: 138.6761 cm^3
• Polarizability: 48.982178 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.42
• LOG S: -3.5
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7