1-benzyl-N-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidin-4-amine

• ChemBase ID: 675357
• Molecular Formular: C22H32N6OS
• Molecular Mass: 428.59408
• Monoisotopic Mass: 428.23583067
• SMILES: c1(nnn(c1)CCN(C1CCN(CC1)Cc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCN(CC1)Cc1ccccc1)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H32N6OS/c1-25(20-7-9-26(10-8-20)17-19-5-3-2-4-6-19)11-12-28-18-21(23-24-28)22(29)27-13-15-30-16-14-27/h2-6,18,20H,7-17H2,1H3
• InChIKey: NRLDXPUWLXYMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}piperidin-4-amine
• Synonyms: 1-benzyl-N-methyl-N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1315825
• LogD (pH = 7.4): -0.56579614
• Log P: 1.8351554
• Molar Refractivity: 135.2611 cm^3
• Polarizability: 47.212807 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -2.31
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7