3-[(1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase ID: 714065
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H29N3O2/c1-22(18-7-2-3-8-18)14-19(24)23-10-9-16(13-23)11-15-5-4-6-17(12-15)20(21)25/h4-6,12,16,18H,2-3,7-11,13-14H2,1H3,(H2,21,25)
• InChIKey: WASFACJXHJEZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzamide
• Synonyms: 3-{[1-(N-cyclopentyl-N-methylglycyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9865649
• LogD (pH = 7.4): 0.76967555
• Log P: 1.8630474
• Molar Refractivity: 99.8885 cm^3
• Polarizability: 38.37449 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.58
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6