[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine

• ChemBase ID: 684404
• Molecular Formular: C24H35ClN4O
• Molecular Mass: 431.0139
• Monoisotopic Mass: 430.24993944
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1Cl)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H35ClN4O/c1-18-23(24(25)27(2)26-18)17-28(11-12-30-3)15-19-7-6-10-29(16-19)22-13-20-8-4-5-9-21(20)14-22/h4-5,8-9,19,22H,6-7,10-17H2,1-3H3
• InChIKey: VOUZHTZOEYEAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• Synonyms: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79650265
• LogD (pH = 7.4): 0.8014794
• Log P: 3.387706
• Molar Refractivity: 136.4627 cm^3
• Polarizability: 48.224354 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -3.65
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7