N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide

• ChemBase ID: 396692
• Molecular Formular: C27H30N2O3S
• Molecular Mass: 462.6037
• Monoisotopic Mass: 462.19771383
• SMILES: C(=O)(N(C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c1-28(27(30)26-8-5-15-33-26)23(16-20-6-3-2-4-7-20)22-11-13-29(14-12-22)18-21-9-10-24-25(17-21)32-19-31-24/h2-10,15,17,22-23H,11-14,16,18-19H2,1H3
• InChIKey: KKQWVAZEHYHXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• Synonyms: N-{1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4739406
• LogD (pH = 7.4): 4.2479386
• Log P: 5.0921345
• Molar Refractivity: 131.5061 cm^3
• Polarizability: 50.846947 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.29
• LOG S: -3.99
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7