({5-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 556202
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3c(cc2)CCC3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C21H29N5O/c1-24(2)14-19-22-23-20(25(19)3)18-8-5-11-26(13-18)21(27)17-10-9-15-6-4-7-16(15)12-17/h9-10,12,18H,4-8,11,13-14H2,1-3H3
• InChIKey: BBJDRIBCEWQEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(2,3-dihydro-1H-inden-5-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94926226
• LogD (pH = 7.4): 1.9357288
• Log P: 1.9869157
• Molar Refractivity: 109.8313 cm^3
• Polarizability: 40.616386 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.17
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4