N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase ID: 751330
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CN(Cc1ccncc1)C
• Canonical SMILES: CCN(C(=O)CN(Cc1ccncc1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H38N4O2/c1-4-30(26(31)21-28(2)18-23-10-13-27-14-11-23)20-24-8-6-15-29(19-24)16-12-22-7-5-9-25(17-22)32-3/h5,7,9-11,13-14,17,24H,4,6,8,12,15-16,18-21H2,1-3H3
• InChIKey: KWCFBJACHCJNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• Synonyms: N~1~-ethyl-N~1~-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.962255
• LogD (pH = 7.4): 0.93763375
• Log P: 2.5565977
• Molar Refractivity: 130.8937 cm^3
• Polarizability: 50.78796 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -1.52
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9