dimethyl(2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 849828
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-24(2)13-14-26-12-10-23-21(26)18-8-6-11-27(16-18)22(28)20-15-17-7-4-5-9-19(17)25(20)3/h4-5,7,9-10,12,15,18H,6,8,11,13-14,16H2,1-3H3
• InChIKey: MSVVGDNKOQZCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(1-methylindole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-(2-{1-[(1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2985795
• LogD (pH = 7.4): 0.6568933
• Log P: 2.1862023
• Molar Refractivity: 112.744 cm^3
• Polarizability: 43.843796 Å^3
• Polar Surface Area: 46.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.73
• LOG S: -2.59
• Polar Surface Area: 46.3 Å^2
• Rotatable Bonds: 5