N-ethyl-3-ethynyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 459091
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1cc(C#C)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1cccc(c1)C#C)CC
• InChI: InChI=1S/C26H32N2O2/c1-4-21-9-6-12-24(17-21)26(29)28(5-2)20-23-11-8-15-27(19-23)16-14-22-10-7-13-25(18-22)30-3/h1,6-7,9-10,12-13,17-18,23H,5,8,11,14-16,19-20H2,2-3H3
• InChIKey: ZHKYQELUXPSWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-ethynyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: N-ethyl-3-ethynyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-ethyl-3-ethynyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0285757
• LogD (pH = 7.4): 2.674769
• Log P: 4.163308
• Molar Refractivity: 120.8518 cm^3
• Polarizability: 47.0029 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -5.07
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7