dimethyl({4-methyl-5-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 442471
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc3c(cc2)cccc3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H29N5/c1-25(2)16-21-23-24-22(26(21)3)20-9-6-12-27(15-20)14-17-10-11-18-7-4-5-8-19(18)13-17/h4-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-3H3
• InChIKey: OPNMBVLQMBFGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-methyl-5-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-methyl-5-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1-(2-naphthylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7309897
• LogD (pH = 7.4): 0.7864631
• Log P: 2.6121113
• Molar Refractivity: 113.0712 cm^3
• Polarizability: 44.00335 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.4
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5