N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase ID: 770387
• Molecular Formular: C28H29N3O2S
• Molecular Mass: 471.61376
• Monoisotopic Mass: 471.19804818
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O2S/c1-30(27(32)24-12-16-34-19-24)26(17-20-5-3-2-4-6-20)21-10-14-31(15-11-21)28(33)23-7-8-25-22(18-23)9-13-29-25/h2-9,12-13,16,18-19,21,26,29H,10-11,14-15,17H2,1H3
• InChIKey: BJTPEEDWBXWOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.791819
• LogD (pH = 7.4): 4.791819
• Log P: 4.791819
• Molar Refractivity: 137.3707 cm^3
• Polarizability: 53.056286 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: -7.06
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6