{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase ID: 776714
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2n[nH]cc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cc[nH]n1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4O/c1-27-12-11-25(17-21-8-9-23-24-21)15-18-5-4-10-26(16-18)22-13-19-6-2-3-7-20(19)14-22/h2-3,6-9,18,22H,4-5,10-17H2,1H3,(H,23,24)
• InChIKey: AMXHUBIMFBHPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(1H-pyrazol-3-ylmethyl)amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-(1H-pyrazol-3-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3666784
• LogD (pH = 7.4): 0.2890394
• Log P: 2.8950765
• Molar Refractivity: 111.3271 cm^3
• Polarizability: 42.812397 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -2.8
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7