N-methyl-N-(2-phenylethyl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-amine

• ChemBase ID: 748949
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C(=O)c2[nH]ccc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc[nH]1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-21(14-11-16-7-3-2-4-8-16)17-9-6-13-22(15-17)19(23)18-10-5-12-20-18/h2-5,7-8,10,12,17,20H,6,9,11,13-15H2,1H3
• InChIKey: DTSWEHJESZNMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenylethyl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-(2-phenylethyl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-amine
• Synonyms: N-methyl-N-(2-phenylethyl)-1-(1H-pyrrol-2-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42000085
• LogD (pH = 7.4): 1.1846386
• Log P: 2.768467
• Molar Refractivity: 94.164 cm^3
• Polarizability: 35.92986 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: 0.89
• LOG S: -2.23
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5