N'-ethyl-N'-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N-dimethylbutanediamide

• ChemBase ID: 779486
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CCC(=O)N(C)C
• Canonical SMILES: CCN(C(=O)CCC(=O)N(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H37N3O3/c1-5-26(23(28)12-11-22(27)24(2)3)18-20-9-7-14-25(17-20)15-13-19-8-6-10-21(16-19)29-4/h6,8,10,16,20H,5,7,9,11-15,17-18H2,1-4H3
• InChIKey: KIZGYMLOMAWGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-ethyl-N'-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N-dimethylbutanediamide
• IUPAC Traditional name: N'-ethyl-N'-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N-dimethylsuccinamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N',N'-dimethylsuccinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5237733
• LogD (pH = 7.4): 0.11357148
• Log P: 1.6235707
• Molar Refractivity: 117.5179 cm^3
• Polarizability: 45.447567 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -1.93
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8