N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide

• ChemBase ID: 414514
• Molecular Formular: C28H29N3O2S
• Molecular Mass: 471.61376
• Monoisotopic Mass: 471.19804818
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O2S/c1-30(28(33)26-8-5-17-34-26)25(18-20-6-3-2-4-7-20)21-12-15-31(16-13-21)27(32)23-9-10-24-22(19-23)11-14-29-24/h2-11,14,17,19,21,25,29H,12-13,15-16,18H2,1H3
• InChIKey: YXNROUWKHBNYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• Synonyms: N-{1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9242587
• LogD (pH = 7.4): 4.9242587
• Log P: 4.9242587
• Molar Refractivity: 137.1548 cm^3
• Polarizability: 53.06195 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.65
• LOG S: -6.86
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6