(2-{2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 410495
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(C2CN(C(=O)c3cc4nn[nH]c4cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)10-11-25-9-7-20-18(25)15-4-3-8-26(13-15)19(27)14-5-6-16-17(12-14)22-23-21-16/h5-7,9,12,15H,3-4,8,10-11,13H2,1-2H3,(H,21,22,23)
• InChIKey: TVFQQCNUBMNDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: (2-{2-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.130608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.203783
• LogD (pH = 7.4): -0.29830977
• Log P: 0.23358233
• Molar Refractivity: 104.8834 cm^3
• Polarizability: 40.301563 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.48
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5