{2-[(1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino]ethyl}dimethylamine

• ChemBase ID: 360782
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: n1c([nH]cc1)CN(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(Cc1ncc[nH]1)CCN(C)C
• InChI: InChI=1S/C22H35N5O/c1-25(2)13-14-27(18-22-23-10-11-24-22)16-19-7-6-12-26(15-19)17-20-8-4-5-9-21(20)28-3/h4-5,8-11,19H,6-7,12-18H2,1-3H3,(H,23,24)
• InChIKey: RASDRIDZYOAOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino]ethyl}dimethylamine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.994632
• LogD (pH = 7.4): -1.3325055
• Log P: 1.983749
• Molar Refractivity: 116.1477 cm^3
• Polarizability: 45.217926 Å^3
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -0.81
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 8