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

• ChemBase ID: 560052
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: n1n(ccc1)CCCN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(CC1CCCN(C1)CCc1cccc(c1)OC)CCCn1cccn1
• InChI: InChI=1S/C23H36N4O/c1-3-25(14-7-16-27-15-6-12-24-27)19-22-9-5-13-26(20-22)17-11-21-8-4-10-23(18-21)28-2/h4,6,8,10,12,15,18,22H,3,5,7,9,11,13-14,16-17,19-20H2,1-2H3
• InChIKey: CLHLUBHFBMEXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3789861
• LogD (pH = 7.4): -0.2841283
• Log P: 3.2209446
• Molar Refractivity: 128.5956 cm^3
• Polarizability: 45.37682 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: 3.77
• LOG S: -2.99
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9