dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 454700
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C20H29N5OS/c1-23(2)12-18-21-22-19(24(18)3)14-8-10-25(11-9-14)20(26)16-13-27-17-7-5-4-6-15(16)17/h13-14H,4-12H2,1-3H3
• InChIKey: DPQYTYSKTROOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1495655
• LogD (pH = 7.4): 2.137119
• Log P: 2.1884584
• Molar Refractivity: 111.6302 cm^3
• Polarizability: 41.131687 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: 2.14
• LOG S: -3.85
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4