N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 436406
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: C(=O)(c1c[nH]cc1)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc[nH]c1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-21-12-9-18(10-13-21)22(19(23)17-7-11-20-15-17)14-8-16-5-3-2-4-6-16/h2-7,11,15,18,20H,8-10,12-14H2,1H3
• InChIKey: YUPKDXXVJKJJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide
• Synonyms: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.435621
• LogD (pH = 7.4): 1.3244804
• Log P: 2.3910627
• Molar Refractivity: 94.5073 cm^3
• Polarizability: 36.00699 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.75
• LOG S: -2.97
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5