(2-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 793340
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3/c1-22(2)11-12-23-10-7-21-19(23)15-5-8-24(9-6-15)20(25)16-3-4-17-18(13-16)27-14-26-17/h3-4,7,10,13,15H,5-6,8-9,11-12,14H2,1-2H3
• InChIKey: WJNZFPBEJSLLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: (2-{2-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0850468
• LogD (pH = 7.4): -0.120112464
• Log P: 1.4110892
• Molar Refractivity: 102.8042 cm^3
• Polarizability: 39.335693 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.14
• LOG S: -3.33
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5