N-[(1S,2R)-2-{[1-(2-chlorophenyl)piperidin-4-yl]amino}cyclobutyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 510757
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: C(=O)(c1n(ccc1)C)N[C@@H]1[C@H](NC2CCN(c3c(Cl)cccc3)CC2)CC1
• Canonical SMILES: Clc1ccccc1N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1cccn1C
• InChI: InChI=1S/C21H27ClN4O/c1-25-12-4-7-20(25)21(27)24-18-9-8-17(18)23-15-10-13-26(14-11-15)19-6-3-2-5-16(19)22/h2-7,12,15,17-18,23H,8-11,13-14H2,1H3,(H,24,27)/t17-,18+/m1/s1
• InChIKey: QOOSSYLLNJNKCG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-{[1-(2-chlorophenyl)piperidin-4-yl]amino}cyclobutyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-{[1-(2-chlorophenyl)piperidin-4-yl]amino}cyclobutyl]-1-methylpyrrole-2-carboxamide
• Synonyms: N-((1S*,2R*)-2-{[1-(2-chlorophenyl)-4-piperidinyl]amino}cyclobutyl)-1-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.837915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2293431
• LogD (pH = 7.4): 0.8059434
• Log P: 2.9540226
• Molar Refractivity: 109.9263 cm^3
• Polarizability: 41.87919 Å^3
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.25
• LOG S: -4.8
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 5